5LYG

CRYSTAL STRUCTURE OF INTRACELLULAR B30.2 DOMAIN OF BTN3A1 BOUND TO MALONATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	45.730, 127.220, 39.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.380 - 1.600
R-factor	0.1895
Rwork	0.189
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.948
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.400		1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.052	0.026	1.016
Number of reflections	67598
<I/σ(I)>	12.29	33.52	1.06
Completeness [%]	98.9	98.1	95.1
Redundancy	3.4
CC(1/2)	0.999	0.998	0.471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% PEG 3350 and 0.2M Sodium malonate dibasic monohydrate