2QFF

Crystal structure of Staphylococcal Complement Inhibitor

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9793, 0.9795, 0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	23.017, 42.775, 63.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.560 - 1.800
R-factor	0.20221
Rwork	0.201
R-free	0.22590
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	0.792
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	REFMAC (5.3.0008)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.081	0.425
Number of reflections	6281
<I/σ(I)>	19.5	3.7
Redundancy	7.1	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	protein solution: 24 mg/ml SCIN in 50 mM NaCl, 20 mM TRIS, pH 8.0 well solution: 35% (w/v) PEG 1000, 0.1 M PCB-buffer (0.04 M sodium propionate, 0.02 M sodium cacodylate, 0.04 M bis-tris-propane) pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K