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 |