6H1T
Structure of the BM3 heme domain in complex with clotrimazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-24 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 79.408, 70.747, 209.644 |
| Unit cell angles | 90.00, 95.31, 90.00 |
Refinement procedure
| Resolution | 48.320 - 2.080 |
| R-factor | 0.16877 |
| Rwork | 0.167 |
| R-free | 0.20672 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4kf2 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.569 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 2.120 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmeas | 0.080 | 0.591 |
| Number of reflections | 121655 | |
| <I/σ(I)> | 11.8 | 2.2 |
| Completeness [%] | 91.7 | 98.9 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 1.000 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | PEG, 5mM ligand (dissolved in 100% DMSO), 25mM potassium phosphate, pH 7.0 |
