4BMM
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2',3, 5'-trifluoro-(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 | 2012-09-29 |
| Detector | MARRESEARCH |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 272.469, 66.452, 122.219 |
| Unit cell angles | 90.00, 110.65, 90.00 |
Refinement procedure
| Resolution | 114.630 - 2.840 |
| R-factor | 0.19427 |
| Rwork | 0.189 |
| R-free | 0.29005 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2YMC |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.570 |
| 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] | 127.480 | 2.990 |
| High resolution limit [Å] | 2.840 | 2.840 |
| Rmerge | 0.090 | 0.720 |
| Number of reflections | 48741 | |
| <I/σ(I)> | 7 | 1.5 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 0.1 M AMMONIUM ACETATE, 0.1 M BIS-TRIS PH 5.5, 17% PEG 10K |
