6S5D

Square conformation of KtrA R16A mutant ring 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	I 4
Unit cell lengths	121.572, 121.572, 83.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.598 - 3.393
R-factor	0.2423
Rwork	0.238
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.003
RMSD bond angle	0.745
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]	45.600	3.660
High resolution limit [Å]	3.390	3.390
Rmerge	0.047	1.829
Rmeas	0.050
Rpim	0.017	0.655
Number of reflections	8535	1724
<I/σ(I)>	17.1	1.3
Completeness [%]	99.8	99
Redundancy	8.9	8.5
CC(1/2)	1.000	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	100mM HEPES-NaOH pH 7.5, 2% PEG 6000, 1% 2-Methyl-2,4-pentanediol (MPD)