3PM5
Crystal Structure of BoxB in mixed valent state with bound benzoyl-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-04-30 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.2137 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 208.180, 76.650, 148.200 |
| Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
| Resolution | 49.400 - 2.300 |
| R-factor | 0.17665 |
| Rwork | 0.174 |
| R-free | 0.22417 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.724 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.400 | 2.500 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.407 | |
| Number of reflections | 98025 | |
| <I/σ(I)> | 3.4 | |
| Completeness [%] | 99.2 | 99.9 |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 298 | 10% PEG 4000, 0.1M sodium acetate, 0.1M Li2SO4, 18% glycerol, 5 mM benzoyl-CoA, 1 mM NADPH, 0.1 mg/ml BoxA 10 mM Pipes, 0.1 M KCl, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 4.6 |
