3PF7
Crystal structure of BoxB with malonate bound to the diiron center
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 112.790, 213.490, 137.190 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.864 - 1.903 |
| R-factor | 0.1838 |
| Rwork | 0.182 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.133 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.6.4_486)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.075 | 0.712 |
| Number of reflections | 124905 | |
| <I/σ(I)> | 11.8 | 2.7 |
| Completeness [%] | 96.2 | 84.7 |
| Redundancy | 3.5 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 291 | 1.6 M sodium malonate 0.94 % MG8 (octanoyl-N-metylglucamide) 100 mM KCl 10 mM Pipes 5 mM Benzoyl-CoA, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
