4RWR

2.1 Angstrom Crystal Structure of Stage II Sporulation Protein D from Bacillus anthracis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	46.616, 144.477, 47.076
Unit cell angles	90.00, 115.36, 90.00

Refinement procedure

Resolution	27.530 - 2.100
R-factor	0.19033
Rwork	0.188
R-free	0.24348
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.443
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.105	0.623
Number of reflections	32915
<I/σ(I)>	12.4	2.2
Completeness [%]	100.0	100
Redundancy	4.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: 6.7 mG/mL, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer, pH 8.3, 2mM N-Acetylglucosamine; Screen: Classics II (H7), 0.15M DL-Malic acid, pH 7.0, 20% (w/v) PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K