6NDD

RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN WITH MANGANESE 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	130.712, 130.712, 251.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.010 - 3.050
R-factor	0.2197
Rwork	0.217
R-free	0.27350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5thp
RMSD bond length	0.006
RMSD bond angle	1.434
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]	130.712	47.969	3.210
High resolution limit [Å]	3.050	9.640	3.050
Rmerge		0.034	0.516
Rmeas	0.125	0.038	0.574
Rpim	0.054	0.016	0.246
Total number of observations	401086
Number of reflections	79819	2479	11697
<I/σ(I)>	11.8	18.8	1.5
Completeness [%]	99.6	95.5	100
Redundancy	5	4.5	5.1

Crystallization Conditions

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