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 |