5WM6

Crystal Structure of CahJ in Complex with Benzoyl 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	2016-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 32 2 1
Unit cell lengths	121.733, 121.733, 87.914
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.208 - 2.000
R-factor	0.1505
Rwork	0.135
R-free	0.18610
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5wm2
RMSD bond length	0.007
RMSD bond angle	0.854
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.208	45.208	2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.140	0.045	0.751
Rmeas	0.167	0.053	0.893
Total number of observations	171821
Number of reflections	50753	1988	8107
<I/σ(I)>	8.35	25.58	1.71
Completeness [%]	99.4	95.9	99.4
Redundancy	3.385	3.313	3.35
CC(1/2)	0.986	0.995	0.422

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