5U26
Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound to NADP and p218 Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-06-25 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 29.050, 66.980, 77.260 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.463 - 1.850 |
R-factor | 0.1501 |
Rwork | 0.148 |
R-free | 0.19150 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7dfr |
RMSD bond length | 0.018 |
RMSD bond angle | 1.724 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (dev_1702) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.900 | |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.098 | 0.041 | 0.582 |
Number of reflections | 12959 | ||
<I/σ(I)> | 23.24 | 66.73 | 4.32 |
Completeness [%] | 96.1 | 98.4 | 86.8 |
Redundancy | 15.4 | ||
CC(1/2) | 0.999 | 1.000 | 0.901 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | Mycobacterium tuberculosis DHFR, R9978 at 10 mg/ml, Batch number BOS051006 against RigakuReagents Ammonium Sulfate Screen, condition B10: 2.2M ammonium sulfate + 0.2M potassium acetate; 20% EG cryo; crystal tracking ID 255057b10 (puck gel2-3) |