3F78

Crystal structure of wild type LFA1 I domain complexed with isoflurane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	62.679, 85.800, 63.917
Unit cell angles	90.00, 118.18, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.154
Rwork	0.153
R-free	0.18100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lfa
RMSD bond length	0.008
RMSD bond angle	1.187
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.065	0.043	0.616
Number of reflections	76838
<I/σ(I)>	22.222
Completeness [%]	97.9	99.3	90.4
Redundancy	4.4	4.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M sodium acetate pH7.5, 0.2M ammonium acetate, 25% PEG3350, 10mM isoflurane, VAPOR DIFFUSION, HANGING DROP, temperature 295K