4CK8
STEROL 14-ALPHA DEMETHYLASE (CYP51)FROM TRYPANOSOMA CRUZI IN COMPLEX WITH (R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-(4-(3,4- dichlorophenyl)piperazin-1-yl)phenylcarbamate (LFD)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-11-24 |
Detector | MARRESEARCH |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 59.900, 137.180, 152.430 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.620 |
R-factor | 0.23793 |
Rwork | 0.235 |
R-free | 0.28619 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zg2 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.141 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.670 |
High resolution limit [Å] | 2.610 | 2.610 |
Rmerge | 0.050 | 0.560 |
Number of reflections | 36336 | |
<I/σ(I)> | 39.3 | 2.9 |
Completeness [%] | 99.0 | 99 |
Redundancy | 7.2 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.4 | pH 7.4 |