3BEN
Structure of N-(12-imidazolyl-dodecanoyl)-L-leucine inhibitor bound to the heme domain of Cytochrome P450-BM3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2004-06-10 |
| Wavelength(s) | 0.97959 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.820, 148.209, 63.792 |
| Unit cell angles | 90.00, 98.32, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.650 |
| R-factor | 0.16214 |
| Rwork | 0.161 |
| R-free | 0.19125 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1jpz |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.695 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.200 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.048 | 0.249 |
| Number of reflections | 125826 | |
| <I/σ(I)> | 26.1 | 4.4 |
| Completeness [%] | 97.2 | 81.7 |
| Redundancy | 4.3 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 11% (w/v) PEG-3350, 200 mM magnesium chloride, 7.5% (v/v) glycerol, 100 mM MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
