7BKF

Crystal structure of WT BA3943, a CE4 family pseudoenzyme from Bacillus Anthracis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	56.441, 58.614, 78.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.656 - 1.139
R-factor	0.1682
Rwork	0.167
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hpa
RMSD bond length	0.004
RMSD bond angle	0.719
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.700	1.210
High resolution limit [Å]	1.139	1.140
Rmeas	0.075
Number of reflections	92525	12163
<I/σ(I)>	11.14	0.33
Completeness [%]	96.1	79
Redundancy	6.0872
CC(1/2)		0.160

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	(NH4)2SO4 CH3COONA PH=5