4H6H

Crystal Structure of Staphylococcal Complement Inhibitor SCIN-B(4-85)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2010-03-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.972
Spacegroup name	P 32
Unit cell lengths	84.525, 84.525, 72.916
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.262 - 2.502
R-factor	0.2236
Rwork	0.222
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t49
RMSD bond length	0.011
RMSD bond angle	1.094
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	3.390	2.590
High resolution limit [Å]	2.500	3.150	2.500
Rmerge		0.262	0.413
Number of reflections	17906
<I/σ(I)>			2.1
Completeness [%]	87.6	99.7	45.8
Redundancy			2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	18mg/ml protein sample stored in 10mM Tris (pH 7.4), 50mM NaCl; Crystallization condition: 0.1M Tris (pH 8.5), 8% PEG 8k. Crystals appeared in 1-3 days, VAPOR DIFFUSION, HANGING DROP, temperature 277K