5WM4

Crystal Structure of CahJ in Complex with 6-Methylsalicyl 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)	1.033
Spacegroup name	P 32 2 1
Unit cell lengths	122.188, 122.188, 88.174
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.696 - 1.781
R-factor	0.2073
Rwork	0.154
R-free	0.19640
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5wm2
RMSD bond length	0.007
RMSD bond angle	0.829
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]	45.368	45.368	1.890
High resolution limit [Å]	1.780	5.310	1.780
Rmerge	0.090	0.032	0.822
Rmeas	0.104	0.037	0.954
Number of reflections	72135	2760	11572
<I/σ(I)>	10.41	36.6	1.5
Completeness [%]	99.2	94.8	99.3
Redundancy	3.929	3.957	3.838
CC(1/2)	0.997	0.998	0.517

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