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 |
