4M5M
The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-10-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.942, 57.862, 38.686 |
| Unit cell angles | 90.00, 115.64, 90.00 |
Refinement procedure
| Resolution | 34.878 - 1.118 |
| R-factor | 0.1706 |
| Rwork | 0.170 |
| R-free | 0.19050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4m5g |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.291 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.150 |
| High resolution limit [Å] | 1.118 | 1.118 |
| Number of reflections | 49822 | |
| <I/σ(I)> | 22.9 | 1.9 |
| Completeness [%] | 90.7 | 48.3 |
| Redundancy | 5.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M HEPES, 0.2M CaCl2, 25~30% PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
