6DDV

Crystal Structure Analysis of the Epitope of an Anti-MICA Antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	66.505, 89.776, 89.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 2.050
R-factor	0.2259
Rwork	0.223
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j8r 1f3d 1nz8 6ddm
RMSD bond length	0.006
RMSD bond angle	1.128
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.090	0.055	0.316
Rmeas	0.100	0.060	0.421
Rpim	0.044	0.024	0.273
Number of reflections	26155	1810	312
<I/σ(I)>	8.9
Completeness [%]	76.0	96.7	18.2
Redundancy	3.7	5.7	1.2
CC(1/2)		0.997	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.1 M tri-sodium citrate, 15% isopropanol, 15% PEG 4000