4KWW
The crystal structure of human quinolinic acid phosphoribosyltransferase in complex with its inhibitor phthalic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9795 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 179.837, 179.837, 121.371 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 155.740 - 2.550 |
R-factor | 0.19664 |
Rwork | 0.195 |
R-free | 0.23086 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2jbm |
RMSD bond length | 0.015 |
RMSD bond angle | 1.629 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 155.800 | 2.590 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.864 | |
Number of reflections | 73606 | |
<I/σ(I)> | 16.6 | 3.7 |
Completeness [%] | 99.8 | 99.3 |
Redundancy | 18.5 | 18.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 298 | 50 mM MES, pH 6.5, 0.1 M sodium phosphate monobasic, 0.1 M potassium phosphate monobasic, 1.6-2.1 M sodium chloride, 4 mM phthalic acid, VAPOR DIFFUSION, SITTING DROP, temperature 298K |