6S5N

Non-square conformations of KtrA E125Q mutant rings with bound ATP

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	2014-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978570
Spacegroup name	C 2 2 21
Unit cell lengths	109.111, 156.535, 286.348
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.240 - 4.090
R-factor	0.2833
Rwork	0.279
R-free	0.31990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.003
RMSD bond angle	0.804
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]	48.240	4.480
High resolution limit [Å]	4.090	4.090
Rmerge	0.127	1.135
Rmeas	0.137
Rpim	0.053	0.467
Number of reflections	19704	4578
<I/σ(I)>	9.5	1.7
Completeness [%]	99.5	98.3
Redundancy	6.7	6.8
CC(1/2)	0.999	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	100mM MES pH 6.5, 6% PEG 4000, 20% glycerol