5TVJ
Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with CoA and inhibitor 2k*: 1-(4-fluorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-19 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 175.106, 175.106, 122.940 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 2.300 |
| R-factor | 0.19342 |
| Rwork | 0.192 |
| R-free | 0.22365 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r1k |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.424 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 40.000 |
| High resolution limit [Å] | 2.300 |
| Number of reflections | 30515 |
| <I/σ(I)> | 24 |
| Completeness [%] | 99.8 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | RESERVOIR: TRIS-HCL PH 8.5 ADJUSTED AT REMARK 280 ROOM TEMPERATURE (100 MM), PEG 8,000 (10-15% W/V), AND (NH4)2SO4 REMARK 280 (0.4 M), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K |
