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 |
