5ZIS
Crystal structure of Mn-ProtoporphyrinIX-reconstituted P450BM3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-12 |
Detector | RAYONIX MX225-HS |
Wavelength(s) | 1.0 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 104.760, 155.320, 208.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.929 - 3.100 |
R-factor | 0.2594 |
Rwork | 0.258 |
R-free | 0.29000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fag |
Data reduction software | MOSFLM (7.2.1) |
Data scaling software | Aimless (0.6.2) |
Phasing software | MOLREP (11.6.02) |
Refinement software | PHENIX (1.13) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.830 | 46.830 | 3.270 |
High resolution limit [Å] | 3.100 | 9.800 | 3.100 |
Rmerge | 0.135 | 0.039 | 1.216 |
Rmeas | 0.145 | 0.043 | 1.306 |
Rpim | 0.053 | 0.016 | 0.474 |
Total number of observations | 225247 | ||
Number of reflections | 30923 | 1063 | 4442 |
<I/σ(I)> | 9.9 | ||
Completeness [%] | 99.1 | 98.5 | 98.9 |
Redundancy | 7.3 | 6.7 | 7.4 |
CC(1/2) | 0.998 | 0.998 | 0.580 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 297 | 0.1 M magnesium chloride, 12% PEG 3350, 0.1 M MES buffer (pH 6.0) |