6K24
Structure of the Rhodium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan
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 | 2018-10-11 |
Detector | DECTRIS EIGER X 4M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.082, 149.182, 65.213 |
Unit cell angles | 90.00, 99.76, 90.00 |
Refinement procedure
Resolution | 48.740 - 2.100 |
R-factor | 0.2107 |
Rwork | 0.208 |
R-free | 0.25630 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3wsp |
RMSD bond length | 0.007 |
RMSD bond angle | 1.507 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | MOLREP (11.6.04) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.740 | 48.690 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.103 | 0.070 | 1.091 |
Rmeas | 0.112 | 0.079 | 1.184 |
Rpim | 0.043 | 0.034 | 0.453 |
Number of reflections | 60178 | 745 | 4755 |
<I/σ(I)> | 10.9 | 23.2 | 2 |
Completeness [%] | 92.9 | 99.2 | 99.2 |
Redundancy | 6.7 | 5.4 | 6.6 |
CC(1/2) | 0.993 | 0.975 | 0.698 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 293 | PEG8000, Magnesium Chloride, Tris-HCl, 0.5% DMSO, 125uM N-Abietoyl-L-Tryptophan |