6NDE

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

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	132.351, 132.351, 254.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.570 - 3.500
R-factor	0.2941
Rwork	0.290
R-free	0.36860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5thp
RMSD bond length	0.005
RMSD bond angle	1.451
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	REFMAC (5.8.0238)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	132.351	48.526	3.690
High resolution limit [Å]	3.500	11.070	3.500
Rmerge		0.042	0.478
Rmeas	0.154	0.046	0.528
Rpim	0.060	0.018	0.220
Number of reflections	54903	1750	7962
<I/σ(I)>	9.4	12.6	1.4
Completeness [%]	99.9	98.5	99.5
Redundancy	6.8	6.5	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