8PKR
Crystal structure of PknD-345, a repeat fragment from the M. tuberculosis PknD beta-propeller
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 | 2017-02-22 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.749990 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.701, 83.241, 83.453 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.450 - 0.950 |
R-factor | 0.1284 |
Rwork | 0.128 |
R-free | 0.13720 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.129 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.730 | 0.970 |
High resolution limit [Å] | 0.950 | 0.950 |
Rmerge | 0.043 | 1.223 |
Rmeas | 0.045 | 1.271 |
Rpim | 0.012 | 0.342 |
Total number of observations | 1871882 | 92378 |
Number of reflections | 142745 | 6894 |
<I/σ(I)> | 26.9 | 2.3 |
Completeness [%] | 99.1 | |
Redundancy | 13.1 | 13.4 |
CC(1/2) | 1.000 | 0.813 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293.15 | 0.02 M Calcium chloride, 0.1 M Sodium acetate pH 4.6, 26% (v/v) MPD |