5WM5

Crystal Structure of CahJ in Complex with 5-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	2016-07-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 32 2 1
Unit cell lengths	121.711, 121.711, 87.825
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.190 - 1.797
R-factor	0.155
Rwork	0.154
R-free	0.19710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5wm2
RMSD bond length	0.006
RMSD bond angle	0.925
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (phenix.refine)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.190	45.190	1.910
High resolution limit [Å]	1.797	5.360	1.797
Rmerge	0.097	0.039	1.200
Rmeas	0.115	0.047	1.421
Number of reflections	69222	2728	11112
<I/σ(I)>	8.96	26.99	1.19
Completeness [%]	98.9	97.3	99.2
Redundancy	3.376	3.188	3.389
CC(1/2)	0.996	0.997	0.414

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