6ND9

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

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	131.044, 131.044, 251.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.060 - 2.900
R-factor	0.2313
Rwork	0.229
R-free	0.27200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5thp
RMSD bond length	0.007
RMSD bond angle	1.390
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]	131.044	48.016	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.029	0.600
Rmeas	0.124	0.032	0.654
Rpim	0.049	0.012	0.258
Number of reflections	93403	2976	13623
<I/σ(I)>	14.4	21	1.3
Completeness [%]	100.0	99.1	100
Redundancy	6.4	6.3	6.4

Crystallization Conditions

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