4IQT
Tdt core in complex with inhibitor 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.953720 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.970, 84.860, 114.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.440 - 2.600 |
R-factor | 0.1841 |
Rwork | 0.182 |
R-free | 0.23240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jms |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.440 | 2.740 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.133 | 0.506 |
Number of reflections | 14216 | |
<I/σ(I)> | 3.2 | |
Completeness [%] | 97.7 | 98.9 |
Redundancy | 4.2 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 22% PEG4000, 200 mM ammonium formate, 100 mM MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |