6NDB

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

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	131.836, 131.836, 251.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.070 - 3.200
R-factor	0.2315
Rwork	0.228
R-free	0.29230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5thp
RMSD bond length	0.005
RMSD bond angle	1.391
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]	131.836	47.029	3.370
High resolution limit [Å]	3.200	10.120	3.200
Rmerge		0.036	0.573
Rmeas	0.148	0.039	0.624
Rpim	0.059	0.016	0.246
Total number of observations	436426
Number of reflections	70033	2217	10176
<I/σ(I)>	11.6	16.7	1.3
Completeness [%]	99.2	97.7	98.7
Redundancy	6.2	5.7	6.3

Crystallization Conditions

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