5WM3

Crystal Structure of CahJ in Complex with Salicyl Adenylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 32 2 1
Unit cell lengths	122.413, 122.413, 88.092
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.418 - 1.679
R-factor	0.1742
Rwork	0.173
R-free	0.20460
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5wm2
RMSD bond length	0.006
RMSD bond angle	0.888
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.418	45.418	1.780
High resolution limit [Å]	1.679	5.010	1.679
Rmerge	0.120	0.092	0.584
Rmeas	0.142	0.110	0.697
Number of reflections	85969	3395	13691
<I/σ(I)>	5.86	12.81	1.54
Completeness [%]	98.9	98	98.4
Redundancy	3.386	3.253	3.318
CC(1/2)	0.985	0.980	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM Sodium Cacodylate pH 6.5, 1.7 M Sodium Acetate