6NDC

RHODOCETIN IN COMPLEX WITH THE INTEGRIN ALPHA2-A DOMAIN WITH CHROMIUM 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	131.140, 131.140, 251.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.900 - 3.350
R-factor	0.2185
Rwork	0.215
R-free	0.27580
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5thp
RMSD bond length	0.005
RMSD bond angle	1.408
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]	131.140	92.730	3.530
High resolution limit [Å]	3.350	10.590	3.350
Rmerge		0.057	0.578
Rmeas	0.181	0.063	0.667
Rpim	0.087	0.025	0.321
Number of reflections	48646	1924	6757
<I/σ(I)>	6.8	10.4	1.3
Completeness [%]	80.3	97.6	76.6
Redundancy	3.3	6.1	3.2

Crystallization Conditions

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