5UJF
Crystal Structure of Mycobacterium tuberculosis Dihydrofolate Reductase Bound p218 Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-20 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 59.490, 59.490, 102.670 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.300 |
R-factor | 0.1814 |
Rwork | 0.179 |
R-free | 0.22740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1df7 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.911 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: dev_1615)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.047 | 0.018 | 0.567 |
Rmeas | 0.050 | 0.020 | 0.608 |
Number of reflections | 9811 | 132 | 710 |
<I/σ(I)> | 29.29 | 69.54 | 4.13 |
Completeness [%] | 99.9 | 97.1 | 99.9 |
Redundancy | 7.468 | 5.5 | 7.613 |
CC(1/2) | 1.000 | 1.000 | 0.924 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | Crystal Screen HT condition C6: 200mM Ammonium sulfate, 30% (w/v) PEG 8000, protein conc. 10 mg/ml, cryo 20% ethylene glycol |