7XMB
Crystal structure of Bovine heart cytochrome c oxidase, the structure complexed with an allosteric inhibitor T113
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 | CCD |
| Collection date | 2016-11-05 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 182.097, 204.337, 177.933 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.980 - 2.200 |
| R-factor | 0.1793 |
| Rwork | 0.178 |
| R-free | 0.20440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5b1a |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.932 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.980 | 2.330 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.064 | 0.386 |
| Rpim | 0.074 | 0.452 |
| Number of reflections | 648256 | 104005 |
| <I/σ(I)> | 14.8 | 3.7 |
| Completeness [%] | 1.0 | 0.989 |
| Redundancy | 3.83 | 3.71 |
| CC(1/2) | 0.998 | 0.921 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 6.8 | 277 | sodium phosphate, PEG4000, decyl maltoside, ethylene glycol, DMSO, T113 |
