8PKQ

Crystal structure of PknD-34, a repeat fragment from the M. tuberculosis PknD beta-propeller

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 61
Unit cell lengths	95.351, 95.351, 69.829
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.160 - 1.700
R-factor	0.1942
Rwork	0.193
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.185
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]	47.680	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.098	0.858
Rmeas	0.102	0.882
Rpim	0.025	0.203
Total number of observations	613855	39709
Number of reflections	36012	2105
<I/σ(I)>	19.5	4.8
Completeness [%]	90.5
Redundancy	17	18.9
CC(1/2)	0.999	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.2 M Lithium sulfate, 0.1 M Tris pH 8.5, 25% (w/v) PEG 3350