1M1U

AN ISOLEUCINE-BASED ALLOSTERIC SWITCH CONTROLS AFFINITY AND SHAPE SHIFTING IN INTEGRIN CD11B A-DOMAIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1999-10-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 43
Unit cell lengths	45.700, 45.700, 94.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.300
Rwork	0.188
R-free	0.24800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ido
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.000
High resolution limit [Å]	2.300
Rmerge	0.088	0.280 *
Number of reflections	7955 *
Completeness [%]	91.1	80.8 *
Redundancy	2.3 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	298	15% PEG8K, 0.1M Tris-HCl 8.2, 5mM CaCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG8000	15 (%)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.2
4	1	reservoir		5 (mM)