6LDL
Crystal structure of CYP116B46-N(20-445) from Tepidiphilus thermophilus in complex with HEME
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE TPS 05A |
| Synchrotron site | NSRRC |
| Beamline | TPS 05A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-07-27 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.9998 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.471, 75.511, 105.148 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.520 - 1.380 |
| R-factor | 0.1502 |
| Rwork | 0.149 |
| R-free | 0.17320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6gii |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.034 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.000 | 25.000 | 1.430 |
| High resolution limit [Å] | 1.380 | 2.970 | 1.380 |
| Rmerge | 0.076 | 0.056 | 0.436 |
| Rmeas | 0.082 | 0.060 | 0.475 |
| Rpim | 0.030 | 0.022 | 0.185 |
| Total number of observations | 634438 | ||
| Number of reflections | 85629 | 9098 | 7892 |
| <I/σ(I)> | 7.6 | ||
| Completeness [%] | 97.6 | 99.1 | 91.5 |
| Redundancy | 7.4 | 7.3 | 5.9 |
| CC(1/2) | 0.997 | 0.904 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.9 | 298 | 0.1M BICINE pH 8.5, 40% PEG1500 5% propanol |
