4M5I
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 | 2013-04-17 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.918, 58.147, 38.443 |
| Unit cell angles | 90.00, 115.63, 90.00 |
Refinement procedure
| Resolution | 34.662 - 1.080 |
| R-factor | 0.1524 |
| Rwork | 0.152 |
| R-free | 0.16690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PEB ENTRY 4M5G |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.352 |
| 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 | 1.100 |
| High resolution limit [Å] | 1.080 | 1.080 |
| Number of reflections | 56757 | |
| <I/σ(I)> | 33.2 | 3.9 |
| Completeness [%] | 93.3 | 80.3 |
| Redundancy | 6.2 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 0.1M Tris-HCl, 0.2M calcium chloride, 25% PEG 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
