4ZTM
Irak4-inhibitor co-structure
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-10-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 141.930, 139.250, 87.770 |
Unit cell angles | 90.00, 124.26, 90.00 |
Refinement procedure
Resolution | 47.320 - 2.660 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.22590 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2nru |
RMSD bond length | 0.010 |
RMSD bond angle | 1.160 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.15) |
Phasing software | BUSTER-TNT |
Refinement software | BUSTER (2.9.3) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.321 | 47.321 | 2.810 |
High resolution limit [Å] | 2.660 | 8.420 | 2.660 |
Rmerge | 0.028 | 0.300 | |
Rmeas | 0.088 | ||
Rpim | 0.048 | 0.018 | 0.257 |
Total number of observations | 123255 | 4241 | 18291 |
Number of reflections | 37506 | ||
<I/σ(I)> | 13 | 27.3 | 3.8 |
Completeness [%] | 93.2 | 92.3 | 96.6 |
Redundancy | 3.3 | 3.5 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 289 | 1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68 |