5B2Y
Crystal Structure of P450BM3 with N-perfluorodecanoyl-L-tryptophan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.734, 145.724, 63.193 |
| Unit cell angles | 90.00, 82.85, 90.00 |
Refinement procedure
| Resolution | 19.760 - 2.010 |
| R-factor | 0.1844 |
| Rwork | 0.182 |
| R-free | 0.22040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wsp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.278 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.055 | 0.030 | 0.233 |
| Rmeas | 0.066 | ||
| Rpim | 0.036 | ||
| Total number of observations | 221969 | ||
| Number of reflections | 69252 | ||
| <I/σ(I)> | 13.2 | ||
| Completeness [%] | 98.8 | 97.8 | 99.1 |
| Redundancy | 3.2 | 3.2 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.9 | 293 | 75mM Tris-HCl (pH7.9), 50uM N-perfluorodecanoyl-L-tryptophan, 0.5% (v/v) dimethyl sulfoxide, 105mM MgCl, 10.5% (w/v) PEG 8000 |
