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 |
