6NDA

RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN AND CADMIUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS IV
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	130.530, 130.530, 250.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.470 - 3.150
R-factor	0.2149
Rwork	0.212
R-free	0.27130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5thp
RMSD bond length	0.006
RMSD bond angle	1.462
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	130.530	92.298	3.320
High resolution limit [Å]	3.150	9.960	3.150
Rmerge		0.042	0.416
Rmeas	0.121	0.045	0.472
Rpim	0.054	0.017	0.214
Total number of observations	296700
Number of reflections	67910	2340	9484
<I/σ(I)>	10.9	14.8	1.8
Completeness [%]	94.0	99.6	90.2
Redundancy	4.4	6.7	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