4QJC
Human dihydrofolate reductase ternary complex with NADPH and inhibitor 26 (N~6~-METHYL-N~6~-(3,4,5-TRIFLUOROPHENYL)PYRIDO[2,3-D]PYRIMIDINE-2,4,6-TRIAMINE)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 113 |
Detector technology | PIXEL |
Collection date | 2013-06-02 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.975 |
Spacegroup name | H 3 |
Unit cell lengths | 84.486, 84.486, 77.872 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.370 - 1.620 |
R-factor | 0.18502 |
Rwork | 0.183 |
R-free | 0.21770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1u72 |
RMSD bond length | 0.026 |
RMSD bond angle | 2.524 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.400 | 1.620 |
High resolution limit [Å] | 1.530 | 1.540 |
Rmerge | 0.062 | 0.750 |
Number of reflections | 29910 | |
<I/σ(I)> | 10.2 | 1.2 |
Completeness [%] | 96.3 | 83 |
Redundancy | 3.3 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 287 | 30% AmSO4, 3% v/v ETOH, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 287K |