4BJK
CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide
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 | 2012-02-24 |
Detector | MARRESEARCH |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 199.291, 114.671, 136.221 |
Unit cell angles | 90.00, 132.47, 90.00 |
Refinement procedure
Resolution | 87.880 - 2.670 |
R-factor | 0.19849 |
Rwork | 0.194 |
R-free | 0.27352 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2x2n |
RMSD bond length | 0.011 |
RMSD bond angle | 1.515 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.480 | 2.810 |
High resolution limit [Å] | 2.670 | 2.670 |
Rmerge | 0.090 | 0.890 |
Number of reflections | 64156 | |
<I/σ(I)> | 7.7 | 1.4 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 12% PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH), 50 MM KCL, 50 MM HEPES, PH 7.5, 10% JEFFAMINE 600 |