6S7R

Non-square conformations of KtrA R16A mutant rings 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 1
Unit cell lengths	92.967, 97.874, 144.561
Unit cell angles	90.42, 97.10, 110.27

Refinement procedure

Resolution	48.800 - 3.730
R-factor	0.2512
Rwork	0.246
R-free	0.30040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j90
RMSD bond length	0.003
RMSD bond angle	0.824
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]	48.800	3.860
High resolution limit [Å]	3.730	3.730
Rmerge	0.095	0.966
Rmeas	0.112
Rpim	0.060	0.632
Number of reflections	46426	2484
<I/σ(I)>	7.4	1.1
Completeness [%]	94.0	51.2
Redundancy	3.5	3
CC(1/2)	0.996	0.494

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	500mM MOPS+500mM HEPES pH 7.5 (Morpheus kit buffer system 2), 100mM carboxylic acids, 5% PEG 8000, 20% ethylene glycol