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 |