6S5C

Square conformation of KtrA WT ring with bound ATP and calcium

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	2016-02-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978570
Spacegroup name	I 4
Unit cell lengths	122.693, 122.693, 84.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.808 - 3.000
R-factor	0.2108
Rwork	0.207
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s2j
RMSD bond length	0.004
RMSD bond angle	0.697
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]	45.940	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.043	1.418
Rmeas	0.046
Rpim	0.021	0.475
Number of reflections	12614	1996
<I/σ(I)>	24.5	1.6
Completeness [%]	99.8	98.9
Redundancy	9.8	9.8
CC(1/2)	0.999	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	100mM HEPES-NaOH pH 8.0, 5% PEG 6000, 2.5% 2-Methyl-2,4-pentanediol (MPD)