5LYK

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-14
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5417
Spacegroup name	P 21 21 2
Unit cell lengths	45.500, 125.200, 39.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.620 - 1.700
R-factor	0.1824
Rwork	0.181
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n7i
RMSD bond length	0.012
RMSD bond angle	1.309
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.000		1.800
High resolution limit [Å]	1.700	10.000	1.700
Rmerge	0.058	0.031	0.473
Number of reflections	24696
<I/σ(I)>	30.13	79.79	4.06
Completeness [%]	96.8	95.2	87
Redundancy	12
CC(1/2)	0.999	0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% PEG 3350 and 0.2M Ammonium Citrate tribasic