1N4G
Structure of CYP121, a Mycobacterial P450, in Complex with Iodopyrazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-06-15 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 78.717, 78.717, 268.240 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 * - 1.800 |
| R-factor | 0.20573 |
| Rwork | 0.205 |
| R-free | 0.21700 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n40 |
| RMSD bond length | 0.024 * |
| RMSD bond angle | 2.350 * |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.072 | |
| Number of reflections | 44862 | |
| <I/σ(I)> | 8.1 | |
| Completeness [%] | 95.9 * | 90.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.3 | 277 | Mowat, C.G., (2002) Acta Crystallogr., D58, 704. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | sodium MES | 0.1 (M) | pH5.0-6.0 |
| 2 | 1 | reservoir | ammonium sulfate | 1.75-2.50 (M) | |
| 3 | 1 | drop | protein | 10 (mg/ml) | |
| 4 | 1 | drop | Tris-HCl | 50 (mM) | pH7.4 |
