6DDM

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-14
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	58.690, 50.177, 88.633
Unit cell angles	90.00, 90.85, 90.00

Refinement procedure

Resolution	35.000 - 1.300
R-factor	0.1892
Rwork	0.188
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f3d 4m1g 1hyr 1nz8
RMSD bond length	0.007
RMSD bond angle	1.302
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.059	0.042	0.560
Rmeas	0.070	0.050	0.680
Rpim	0.037	0.026	0.380
Number of reflections	126363	6405	6100
<I/σ(I)>	8.5
Completeness [%]	99.6	97.8	96.4
Redundancy	3.5	3.6	2.9
CC(1/2)		0.995	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	0.1 M sodium acetate, pH 4.6, 25% PEG 4000