4IFA

1.5 Angstrom resolution crystal structure of an extracellular protein containing a SCP domain from Bacillus anthracis str. Ames

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	2012-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	46.115, 86.118, 89.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 1.500
R-factor	0.15504
Rwork	0.154
R-free	0.18304
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.524
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.078	0.530
Number of reflections	56956
<I/σ(I)>	47	3.8
Completeness [%]	99.9	100
Redundancy	7.2	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	protein at 7.7 mg/mL in 10 mM Tris-HCL pH 8.3 500 mM NaCl, 5 mM BME, crystallization: The Classics II Suite (condition G11: 200 mM Mg Cl2, 100 mM Bis-Tris pH 6.5, 25% (w/v) PEG3350 , VAPOR DIFFUSION, SITTING DROP, temperature 295K