3DEV

Crystal structure of SH1221 protein from Staphylococcus haemolyticus, Northeast Structural Genomics Consortium Target ShR87

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-21
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97931
Spacegroup name	P 3
Unit cell lengths	106.087, 106.087, 86.092
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.940 - 3.100
R-factor	0.193
Rwork	0.193
R-free	0.24500
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELX (then SOLVE/RESOLVE)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.210
High resolution limit [Å]	3.100	3.100
Rmerge	0.104	0.380
Number of reflections	38268
<I/σ(I)>	13.83	2.44
Completeness [%]	97.7	99.3
Redundancy	4.3	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	Protein solution: 10 mM Tris (pH 7.5), 100 mM sodium chloride, and 5 mM DTT. Reservoir solution: 100 mM sodium citrate (pH 5.2), 1.25 M lithium sulfate, and 0.5 M ammonium sulfate., VAPOR DIFFUSION, HANGING DROP, temperature 291K