4XW2

Structural basis for simvastatin competitive antagonism of complement receptor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	56.380, 57.690, 58.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.200 - 2.001
R-factor	0.1916
Rwork	0.189
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ido
RMSD bond length	0.007
RMSD bond angle	1.052
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.200		2.100
High resolution limit [Å]	2.000	30.000	2.000
Rmerge	0.111		0.583
Rmeas	0.118		0.619
Total number of observations	120240
Number of reflections	13336		1738
<I/σ(I)>	18.96		4.14
Completeness [%]	99.6		97.9
Redundancy	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2 M sodium malonate pH 7.0, 20% (w/v) PEG 3350