6L1B
Crystal Structure of P450BM3 with N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-27 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.854, 148.303, 63.691 |
| Unit cell angles | 90.00, 98.61, 90.00 |
Refinement procedure
| Resolution | 48.000 - 1.740 |
| R-factor | 0.1734 |
| Rwork | 0.172 |
| R-free | 0.20290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.638 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.000 | 48.000 | 1.770 |
| High resolution limit [Å] | 1.740 | 9.530 | 1.740 |
| Rmerge | 0.118 | 0.027 | 1.591 |
| Rmeas | 0.126 | 0.029 | 1.704 |
| Rpim | 0.045 | 0.011 | 0.609 |
| Total number of observations | 5058 | 41398 | |
| Number of reflections | 109197 | 699 | 5351 |
| <I/σ(I)> | 13.2 | 53.5 | 1.4 |
| Completeness [%] | 99.1 | 99.4 | 98.1 |
| Redundancy | 7.7 | 7.2 | 7.7 |
| CC(1/2) | 0.999 | 0.999 | 0.517 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.9 | 293 | Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM N-(3-cyclopentylpropanoyl)-L-pipecolyl-L-phenylalanine, MgCl, PEG 8000 |
