4M5H
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 | 35.775, 57.588, 38.464 |
| Unit cell angles | 90.00, 115.41, 90.00 |
Refinement procedure
| Resolution | 32.315 - 1.110 |
| R-factor | 0.1349 |
| Rwork | 0.134 |
| R-free | 0.14880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4m5g |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.403 |
| 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 | 1.140 |
| High resolution limit [Å] | 1.110 | 1.110 |
| Number of reflections | 54592 | |
| <I/σ(I)> | 23.9 | 4.2 |
| Completeness [%] | 97.8 | 72.8 |
| Redundancy | 5.2 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 0.1M Hepes-NaOH,0.2M calcium chloride, 30% PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
