4MUU
Structure of ThiT with pyrithiamine bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-28 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97625 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 61.560, 84.590, 127.260 |
Unit cell angles | 90.00, 95.61, 90.00 |
Refinement procedure
Resolution | 42.217 - 2.100 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.23620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3rlb |
RMSD bond length | 0.012 |
RMSD bond angle | 1.409 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.217 | |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 37536 | |
<I/σ(I)> | 2 | |
Completeness [%] | 98.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.3 M ammonium nitrate, 20% PEG3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |