4OBO
MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 80.000, 81.651, 93.296 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.300 - 2.100 |
R-factor | 0.2106 |
Rwork | 0.209 |
R-free | 0.23520 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.1.4) |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.087 | 0.052 | 0.555 |
Number of reflections | 36271 | ||
<I/σ(I)> | 13.1 | ||
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 7.1 | 6.3 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 292 | 0.2 M potassium citrate pH 8.3, 20% PEG 3350, vapor diffusion, sitting drop, temperature 292K |