6S5G

Non-square conformation of KtrA A80P mutant ring with bound ADP

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	P 21 21 21
Unit cell lengths	85.335, 132.925, 203.263
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.280 - 4.330
R-factor	0.2597
Rwork	0.254
R-free	0.31430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.003
RMSD bond angle	0.729
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]	49.280	4.840
High resolution limit [Å]	4.330	4.330
Rmerge	0.191	0.568
Rmeas	0.205	0.614
Rpim	0.072	0.263
Number of reflections	14674	3464
<I/σ(I)>	7.9	2.6
Completeness [%]	91.9	79.1
Redundancy	6.9	4.7
CC(1/2)	0.995	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	100mM HEPES-NaOH pH 7.5, 2% PEG 4000, 20% glycerol