4IQU
Tdt core in complex with inhibitor (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-14 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.872600 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.913, 84.804, 114.493 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.760 - 2.400 |
R-factor | 0.1872 |
Rwork | 0.185 |
R-free | 0.22490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jms |
RMSD bond length | 0.010 |
RMSD bond angle | 0.970 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.115 | 0.656 |
Number of reflections | 18521 | |
<I/σ(I)> | 10.5 | 2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 20% PEG4000, 200 mM sodium formate, 100 mM MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |