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 |