6QE1
P38 alpha complex with AR117046
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-12-04 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9173 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.880, 77.320, 65.350 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.470 - 1.850 |
R-factor | 0.18141 |
Rwork | 0.179 |
R-free | 0.22154 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.926 |
Data reduction software | xia2 |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.470 | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.054 | 0.547 |
Rmeas | 0.069 | 0.697 |
Rpim | 0.032 | 0.321 |
Number of reflections | 32109 | 2352 |
<I/σ(I)> | 15.4 | |
Completeness [%] | 99.1 | 99.8 |
Redundancy | 4.4 | 4.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | PEG 3000, Calcium Chloride, CHES |