4BK1
Crystal structure of 3-hydroxybenzoate 6-hydroxylase uncovers lipid- assisted flavoprotein strategy for regioselective aromatic hydroxylation: H213S mutant in complex with 3-hydroxybenzoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-26 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | I 41 2 2 |
Unit cell lengths | 105.820, 105.820, 142.290 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 84.910 - 1.730 |
R-factor | 0.16053 |
Rwork | 0.158 |
R-free | 0.20118 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bjy |
RMSD bond length | 0.021 |
RMSD bond angle | 2.040 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0033) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.910 | 1.760 |
High resolution limit [Å] | 1.730 | 1.730 |
Rmerge | 0.060 | 0.200 |
Number of reflections | 40940 | |
<I/σ(I)> | 12.3 | 4.6 |
Completeness [%] | 97.6 | 99.3 |
Redundancy | 3.4 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 30% PEG 4000, 0.2 M LISO4 AND 0.1 M TRIS/HCL (PH 8.5) |