6P4E
Leishmania mexicana CPB in complex with an aza-nitrile inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I23 |
Synchrotron site | Diamond |
Beamline | I23 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-28 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9686 |
Spacegroup name | P 63 |
Unit cell lengths | 82.636, 82.636, 134.846 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 71.560 - 1.350 |
R-factor | 0.1911 |
Rwork | 0.190 |
R-free | 0.21310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3kku |
RMSD bond length | 0.008 |
RMSD bond angle | 1.141 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.560 | 1.398 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.239 | |
Number of reflections | 112897 | 10475 |
<I/σ(I)> | 6.4 | 1.6 |
Completeness [%] | 99.0 | 90.5 |
Redundancy | 8.7 | 4.4 |
CC(1/2) | 0.962 | 0.450 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293.15 | Tris 0.1M pH8, MPD 65% |