3ICT

Crystal structure of reduced Bacillus anthracis CoADR-RHD

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9799
Spacegroup name	P 1 21 1
Unit cell lengths	67.620, 110.550, 80.080
Unit cell angles	90.00, 101.84, 90.00

Refinement procedure

Resolution	46.130 - 2.100
R-factor	0.21534
Rwork	0.213
R-free	0.25498
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3icr
RMSD bond length	0.011
RMSD bond angle	1.389
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.130	2.154
High resolution limit [Å]	2.100	2.100
Rmerge	0.090	0.414
<I/σ(I)>	0.077	2.6
Completeness [%]	99.8	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	288	8-16% PEG 8000, 2% 2-methyl-2,4-pentanediol, 0.2M potassium acetate, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K