6K3Q
Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AichiSR BEAMLINE BL2S1 |
| Synchrotron site | AichiSR |
| Beamline | BL2S1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-11-22 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.952, 148.479, 64.478 |
| Unit cell angles | 90.00, 99.31, 90.00 |
Refinement procedure
| Resolution | 48.310 - 2.060 |
| R-factor | 0.2128 |
| Rwork | 0.210 |
| R-free | 0.26510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xa3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.472 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (7.0.073) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.310 | 48.310 | 2.110 |
| High resolution limit [Å] | 2.060 | 9.650 | 2.060 |
| Rmerge | 0.155 | 0.054 | 1.592 |
| Rmeas | 0.168 | 0.058 | 1.720 |
| Rpim | 0.063 | 0.022 | 0.644 |
| Total number of observations | 471093 | 4627 | 29825 |
| Number of reflections | 67423 | 681 | 4352 |
| <I/σ(I)> | 8 | 29.7 | 1.3 |
| Completeness [%] | 99.6 | 99.3 | 94.7 |
| Redundancy | 7 | 6.8 | 6.9 |
| CC(1/2) | 0.997 | 0.997 | 0.610 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.9 | 293 | Tris-HCl, 0.1% (v/v) dimethyl sulfoxide, 0.1mM (3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine, MgCl, PEG 8000 |
