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 |
