5WM2

Crystal Structure of CahJ in Complex with Salicylic Acid and AMP

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	121.872, 121.872, 87.688
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.215 - 1.548
R-factor	0.1475
Rwork	0.126
R-free	0.15850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1md9
RMSD bond length	0.006
RMSD bond angle	0.823
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.215	45.215	1.640
High resolution limit [Å]	1.548	4.620	1.548
Rmerge	0.079	0.035	0.955
Rmeas	0.083	0.037	1.009
Number of reflections	109137	4325	17396
<I/σ(I)>	20.47	65.68	2.43
Completeness [%]	99.9	99.8	99.6
Redundancy	10.016	9.713	9.707
CC(1/2)	0.999	0.999	0.637

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