2AR8
The structure of tryptophan 7-halogenase (PrnA)suggests a mechanism for regioselective chlorination
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-11-19 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 67.128, 67.128, 275.702 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.400 - 2.200 |
R-factor | 0.173 |
Rwork | 0.172 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2aqj |
RMSD bond length | 0.013 |
RMSD bond angle | 1.458 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 54.400 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.115 | 0.375 |
Number of reflections | 33547 | |
<I/σ(I)> | 4.5 | 1.8 |
Completeness [%] | 99.7 | 98.7 |
Redundancy | 14.1 | 13.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 8% PEG20000, 0.1M Mes pH6.5, 20mM 7-chlorotryptophan, VAPOR DIFFUSION, SITTING DROP, temperature 293K |