6S5B

Non-square conformation of KtrA R16K mutant ring with bound ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-09-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979480
Spacegroup name	P 21 21 21
Unit cell lengths	85.818, 137.429, 202.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.168 - 3.052
R-factor	0.211
Rwork	0.209
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.003
RMSD bond angle	0.760
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.510	3.160
High resolution limit [Å]	3.050	3.050
Rmerge	0.148	0.474
Rmeas	0.158	0.538
Rpim	0.054	0.249
Number of reflections	46032	4076
<I/σ(I)>	15.9
Completeness [%]	99.2	91.6
Redundancy	8.3	4.2
CC(1/2)	0.995	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
2	VAPOR DIFFUSION		293.15	100mM HEPES-NaOH pH 7.5, 8% PEG 8000, 20% ethylene glycol