3G1Q
Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state
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 | 2008-11-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 59.823, 79.874, 117.146 |
Unit cell angles | 74.21, 81.56, 68.49 |
Refinement procedure
Resolution | 28.620 - 1.890 |
R-factor | 0.19716 |
Rwork | 0.195 |
R-free | 0.23423 |
Structure solution method | combination of MR and Fe-SAD |
Starting model (for MR) | 2ve4 |
RMSD bond length | 0.026 |
RMSD bond angle | 1.894 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | SOLVE |
Refinement software | REFMAC (5.4.0061) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.970 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.060 | 0.472 |
Number of reflections | 150278 | |
<I/σ(I)> | 18.5 | 3.1 |
Completeness [%] | 97.8 | 96.7 |
Redundancy | 4 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 298 | PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K |