6OYU
Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-10-28 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9786 |
Spacegroup name | I 4 |
Unit cell lengths | 164.641, 164.641, 96.301 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.150 - 2.950 |
R-factor | 0.2037 |
Rwork | 0.199 |
R-free | 0.25770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3pm0 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.679 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.15.2_3472)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.000 |
High resolution limit [Å] | 2.950 | 2.950 |
Rpim | 0.064 | 0.788 |
Number of reflections | 27530 | 1364 |
<I/σ(I)> | 53 | 5 |
Completeness [%] | 100.0 | |
Redundancy | 7.5 | |
CC(1/2) | 0.998 | 0.399 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 900 mM sodium citrate tribasic, 90 mM Tris base / HCl pH 7.0, 180 mM NaCl, 10% glycerol |