6S5E

Non-square conformation of KtrA A80P 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	P 21 21 21
Unit cell lengths	85.695, 133.873, 205.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.877 - 3.893
R-factor	0.2661
Rwork	0.260
R-free	0.31720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.003
RMSD bond angle	0.883
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]	49.630	4.200
High resolution limit [Å]	3.890	3.890
Rmerge	0.081	1.339
Rmeas	0.088
Rpim	0.034	0.561
Number of reflections	22230	4413
<I/σ(I)>	10.3	1.3
Completeness [%]	99.5	98
Redundancy	6.6	6.6
CC(1/2)	0.999	0.830

Crystallization Conditions

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