6S2J

Square conformation of KtrA R16K mutant ring with bound ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.954240
Spacegroup name	I 4
Unit cell lengths	123.276, 123.276, 84.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.165 - 2.670
R-factor	0.1942
Rwork	0.190
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.013
RMSD bond angle	1.086
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]	46.165	2.800
High resolution limit [Å]	2.670	2.670
Rmerge	0.055	0.868
Rmeas	0.062	0.981
Rpim	0.028	0.449
Number of reflections	17872	2313
<I/σ(I)>	13.9	1.7
Completeness [%]	99.0	96.5
Redundancy	4.8	4.5
CC(1/2)	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293.15	100mM Tris-HCl pH 8.5; 8% polyethylene glycol 8000