6NDH

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

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	131.399, 131.399, 251.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.000 - 2.900
R-factor	0.2311
Rwork	0.228
R-free	0.28490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5thp
RMSD bond length	0.005
RMSD bond angle	1.370
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]	131.399	46.953	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.028	0.552
Rmeas	0.095	0.031	0.590
Rpim	0.034	0.011	0.210
Number of reflections	92641	2993	13415
<I/σ(I)>	18.4	22.6	1.4
Completeness [%]	98.6	99.1	97.6
Redundancy	7.8	7.2	7.8

Crystallization Conditions

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