4M5J
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-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-06-05 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.458, 58.264, 38.374 |
| Unit cell angles | 90.00, 113.76, 90.00 |
Refinement procedure
| Resolution | 33.368 - 1.696 |
| R-factor | 0.17 |
| Rwork | 0.168 |
| R-free | 0.21260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4m5g |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.492 |
| 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 | 1.740 |
| High resolution limit [Å] | 1.696 | 1.696 |
| Number of reflections | 14826 | |
| <I/σ(I)> | 31.3 | 2 |
| Completeness [%] | 90.7 | 58.4 |
| Redundancy | 5.9 | 2.7 |
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 |
