7ALE
Crystal structure of human PAICS in complex with inhibitor 69
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I24 |
Synchrotron site | Diamond |
Beamline | I24 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-16 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 60.772, 152.440, 222.755 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.540 - 2.950 |
R-factor | 0.2267 |
Rwork | 0.225 |
R-free | 0.26050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6yb9 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.572 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.541 | 49.541 | 3.130 |
High resolution limit [Å] | 2.950 | 8.730 | 2.950 |
Rmerge | 0.463 | 0.107 | 1.993 |
Rmeas | 0.483 | 0.112 | 2.074 |
Total number of observations | 285722 | ||
Number of reflections | 22274 | 948 | 3525 |
<I/σ(I)> | 7.01 | 19.98 | 2.05 |
Completeness [%] | 99.9 | 98.8 | 99.7 |
Redundancy | 12.828 | 10.689 | 13.241 |
CC(1/2) | 0.985 | 0.996 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 0.1 M MES/imidazole pH 6.5, 10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M 1,6-hexanediol, 0.02 M 1-butanol, 0.02 M (RS)-1,2-propanediol, 0.02 M 2-propanol, 0.02 M 1,4-butanediol, and 0.02 M 1,3-propanediol |