3L4D
Crystal structure of sterol 14-alpha demethylase (CYP51) from Leishmania infantum in complex with fluconazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-12-05 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97850 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 84.891, 118.509, 100.960 |
| Unit cell angles | 90.00, 104.82, 90.00 |
Refinement procedure
| Resolution | 48.800 - 2.750 |
| R-factor | 0.22111 |
| Rwork | 0.219 |
| R-free | 0.26660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3g1q |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.628 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (for MR) |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.840 |
| High resolution limit [Å] | 2.740 | 2.740 |
| Rmerge | 0.064 | 0.558 |
| Number of reflections | 47888 | |
| <I/σ(I)> | 22.5 | 2.82 |
| Completeness [%] | 97.7 | 92.7 |
| Redundancy | 5.6 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | TRIS-HCL, PEG 6000, 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, FLUCONAZOLE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
