4APY
Ethylene glycol-bound form of P450 CYP125A3 from Mycobacterium smegmatis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2012-03-09 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | I 41 |
Unit cell lengths | 108.188, 108.188, 120.234 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 76.500 - 2.000 |
R-factor | 0.16604 |
Rwork | 0.164 |
R-free | 0.20553 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x5w |
RMSD bond length | 0.025 |
RMSD bond angle | 2.056 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.320 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.080 | 0.850 |
Number of reflections | 46604 | |
<I/σ(I)> | 11.3 | 1.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 4.7 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 45% TACSIMATE, PH 7.0; 2% GLUCOSE; 0.1 M NA CACODYLATE |