4OBQ
MAP4K4 in complex with inhibitor (compound 31), N-[3-(4-AMINOQUINAZOLIN-6-YL)-5-FLUOROPHENYL]-2-(PYRROLIDIN-1-YL)ACETAMIDE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-03-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 80.228, 86.911, 91.499 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.320 - 2.190 |
R-factor | 0.2071 |
Rwork | 0.205 |
R-free | 0.24010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.050 |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 91.499 | 91.499 | 2.310 |
High resolution limit [Å] | 2.194 | 6.940 | 2.190 |
Rmerge | 0.037 | 0.523 | |
Total number of observations | 6671 | 30693 | |
Number of reflections | 33353 | ||
<I/σ(I)> | 16.1 | 14 | 1.4 |
Completeness [%] | 99.7 | 99.1 | 99.8 |
Redundancy | 6.3 | 5.7 | 6.4 |
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 |