4H6I

Crystal Structure of Staphylococcal Complement Inhibitor SCIN-B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2010-02-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	C 2 2 2
Unit cell lengths	66.539, 115.251, 79.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.741 - 3.091
R-factor	0.2825
Rwork	0.281
R-free	0.29300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	STARTING MODEL 3T49
RMSD bond length	0.011
RMSD bond angle	1.449
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	50.000	3.210
High resolution limit [Å]	3.093	6.670	3.091
Rmerge	0.071	0.028	0.272
Number of reflections	5479
<I/σ(I)>	10.7
Completeness [%]	93.2	97.8	61.4
Redundancy	4.6	4.4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	16mg/ml protein sample stored in 10mM Tris (pH 7.4), 50mM NaCl; Crystallization conditions: 0.2M AmSO4, 30% PEG 8k. Crystals appear in 5-7d, VAPOR DIFFUSION, HANGING DROP, temperature 277K