xia2 processing report

Merging statistics

Space group: P 61 (No. 169)
Unit cell: (48.4725, 48.4725, 314.504, 90, 90, 120)

Overall

NATIVE
Wavelength (Å) 0.9795
Resolution range (Å) 52.42 - 3.01 (3.06 - 3.01)
Completeness (%) 100.00 (98.27)
Multiplicity 9.43 (5.71)
CC-half 0.9985 (-0.0331)
I/sigma 4.19 (0.02)
Rmerge(I) 0.2296 (-211.2353)
Anomalous completeness (%) 100.00 (95.99)
Anomalous multiplicity 4.76 (2.91)

References

xia2 output files

Reflection data files

  • Mtz files (useful for CCP4 and Phenix)
    Dataset File name
    All datasets SapA_7352_D4_X1_free.mtz
    NATIVE SapA_7352_D4_X1_scaled_unmerged.mtz
  • SCA files (useful for autoSHARP, etc.)
    Dataset File name
  • SCA unmerged files (useful for XPREP and SHELXC/D/E)
    Dataset File name
  • Other files
    File name Description
    xia2.cif Crystallographic information file

Log files

Detailed statistics for dataset NATIVE

Overall

Overall Low resolution High resolution
Resolution (Å) 52.42 - 3.01 52.43 - 8.16 3.06 - 3.01
Observations 78354 4008 2267
Unique reflections 8310 442 397
Multiplicity 9.4 9.1 5.7
Completeness 100.00% 100.00% 98.27%
Mean I/σ(I) 4.2 36.5 0.0
Rmerge 0.230 0.055 -211.235
Rmeas 0.243 0.058 -233.427
Rpim 0.078 0.019 -98.349
CC½ 0.998 0.999 -0.033

Resolution shells

Resolution (Å) N(obs) N(unique) Multiplicity Completeness Mean I Mean I/σ(I) Rmerge Rmeas Rpim Ranom CC½ CCano
52.43 - 8.16 4008 442 9.07 100.00 600.0 36.5 0.055 0.058 0.019 0.043 0.999* -0.188
8.16 - 6.48 4286 427 10.04 100.00 121.8 13.8 0.150 0.158 0.049 0.081 0.991* -0.349
6.48 - 5.66 4195 420 9.99 100.00 45.4 5.3 0.245 0.258 0.081 0.145 0.966* -0.332
5.66 - 5.14 4343 420 10.34 100.00 28.5 3.2 0.339 0.357 0.110 0.205 0.919* -0.212
5.14 - 4.78 4181 414 10.10 100.00 41.7 4.1 0.318 0.335 0.105 0.206 0.915* -0.235
4.78 - 4.49 4321 421 10.26 100.00 60.9 5.4 0.308 0.325 0.101 0.184 0.941* -0.214
4.49 - 4.27 4171 411 10.15 100.00 47.8 4.0 0.342 0.360 0.112 0.230 0.922* -0.122
4.27 - 4.08 4320 413 10.46 100.00 37.8 3.3 0.381 0.401 0.123 0.269 0.926* 0.012
4.08 - 3.93 4344 435 9.99 100.00 15.4 1.3 0.583 0.614 0.193 0.407 0.816* -0.093
3.93 - 3.79 3994 389 10.27 100.00 11.9 0.9 0.775 0.816 0.254 0.483 0.675* -0.160
3.79 - 3.67 4183 421 9.94 100.00 12.5 0.9 0.731 0.770 0.242 0.532 0.722* -0.025
3.67 - 3.57 4162 417 9.98 100.00 8.9 0.6 0.950 1.001 0.315 0.713 0.566* -0.097
3.57 - 3.47 4063 394 10.31 100.00 7.8 0.6 1.149 1.209 0.375 0.769 0.583* -0.006
3.47 - 3.39 4551 436 10.44 100.00 5.6 0.4 1.589 1.671 0.515 1.014 0.317* 0.038
3.39 - 3.31 4142 426 9.72 100.00 3.2 0.2 2.733 2.885 0.919 1.410 0.263* -0.004
3.31 - 3.24 3334 375 8.89 100.00 2.7 0.2 4.115 4.369 1.463 1.578 0.110 -0.026
3.24 - 3.18 3721 435 8.55 100.00 1.9 0.1 4.476 4.764 1.627 1.723 0.051 -0.034
3.18 - 3.12 3172 419 7.57 100.00 1.7 0.1 5.545 5.954 2.159 1.834 -0.030 0.107
3.12 - 3.06 2596 398 6.52 100.00 1.0 0.1 8.946 9.742 3.827 1.803 0.060 0.046
3.06 - 3.01 2267 397 5.71 98.27 0.4 0.0 -211.235 -233.427 -98.349 2.231 -0.033 0.034
*significant at p=0.01

Xtriage

2 serious warnings

1 alert

6 checks passed

Zwart, P. H., Grosse-Kunstleve, R. W. & Adams, P. D. (2005). CCP4 Newsl. 43, contribution 7.

Analysis plots

Analysis by resolution

Analysis by batch

Miscellaneous