6L1A
Crystal Structure of P450BM3 with N-enanthoyl-L-prolyl-L-phenylalanine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL32XU |
| Synchrotron site | SPring-8 |
| Beamline | BL32XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-10 |
| Detector | DECTRIS EIGER2 X 9M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.828, 128.427, 148.889 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.620 - 1.840 |
| R-factor | 0.1931 |
| Rwork | 0.191 |
| R-free | 0.22580 |
| 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] | 48.620 | 48.620 | 1.870 |
| High resolution limit [Å] | 1.840 | 10.080 | 1.840 |
| Rmerge | 0.147 | 0.041 | 2.416 |
| Rmeas | 0.152 | 0.043 | 2.505 |
| Rpim | 0.041 | 0.013 | 0.660 |
| Total number of observations | 6945 | 68370 | |
| Number of reflections | 98678 | 705 | 4785 |
| <I/σ(I)> | 13.4 | 42 | 1.3 |
| Completeness [%] | 100.0 | 99 | 100 |
| Redundancy | 13.7 | 9.9 | 14.3 |
| CC(1/2) | 0.999 | 0.999 | 0.543 |
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-heptanoyl-L-prolyl-L-phenylalanine, MgCl, PEG 8000 |
