3GI2
Human dihydrofolate reductase Q35K mutant inhibitor complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2008-08-01 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.944 |
| Spacegroup name | H 3 |
| Unit cell lengths | 84.574, 84.574, 77.943 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.300 - 1.530 |
| R-factor | 0.15943 |
| Rwork | 0.157 |
| R-free | 0.20270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1u72 |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.358 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.380 | 1.250 |
| High resolution limit [Å] | 1.180 | 1.180 |
| Rmerge | 0.052 | 0.990 |
| Number of reflections | 31007 | |
| <I/σ(I)> | 8.7 | 0.4 |
| Completeness [%] | 70.5 | 11 |
| Redundancy | 1.8 | 1.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 287 | 100 mM KPO4, pH 6.9, 30% AmSO4, 3% v/v ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 287K |
