6NDG

RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN WITH YTTRIUM BOUND

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	130.846, 130.846, 251.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.940 - 3.150
R-factor	0.2177
Rwork	0.215
R-free	0.27120
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5thp
RMSD bond length	0.006
RMSD bond angle	1.423
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]	130.846	46.896	3.320
High resolution limit [Å]	3.150	9.960	3.150
Rmerge		0.044	0.732
Rmeas	0.173	0.047	0.774
Rpim	0.056	0.015	0.250
Total number of observations	680196
Number of reflections	72738	2340	10596
<I/σ(I)>	13.5	13.5	1
Completeness [%]	100.0	99.1	100
Redundancy	9.4	8.8	9.4

Crystallization Conditions

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