3ICR

Crystal structure of oxidized Bacillus anthracis CoADR-RHD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	67.480, 110.470, 79.990
Unit cell angles	90.00, 101.69, 90.00

Refinement procedure

Resolution	42.560 - 2.100
R-factor	0.17594
Rwork	0.174
R-free	0.21833
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3 wavelength MAD structure deteremined on Selenomethionine-containing CoADR-RHD
RMSD bond length	0.010
RMSD bond angle	1.268
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.560	2.154
High resolution limit [Å]	2.100	2.100
Rmerge	0.097	0.302
Number of reflections	66422
<I/σ(I)>	33.6	7.5
Completeness [%]	99.3	92.5

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