6NDF

RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN WITH STRONTIUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-06-27
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 41
Unit cell lengths	132.395, 132.395, 252.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 3.050
R-factor	0.2599
Rwork	0.257
R-free	0.31690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5thp
RMSD bond length	0.006
RMSD bond angle	1.461
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	132.395	48.458	3.210
High resolution limit [Å]	3.050	9.640	3.050
Rmerge		0.026	0.603
Rmeas	0.120	0.028	0.663
Rpim	0.050	0.012	0.274
Total number of observations	469711
Number of reflections	82469	2637	12046
<I/σ(I)>	12.5	24.2	1.3
Completeness [%]	99.8	98.4	100
Redundancy	5.7	5.4	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.1 M TRIS, 2.65 M AMMONIUM SULPHATE