8EA5

NKG2D complexed with inhibitor 1a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	89.107, 43.671, 77.766
Unit cell angles	90.00, 115.75, 90.00

Refinement procedure

Resolution	40.130 - 1.630
R-factor	0.1898
Rwork	0.189
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mpu
RMSD bond length	0.013
RMSD bond angle	1.515
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.130	40.140	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmeas	0.082	0.040	0.828
Rpim	0.044	0.021	0.438
Total number of observations	112256	6352	5569
Number of reflections	33491	1778	1619
<I/σ(I)>	7	13.3	1.9
Completeness [%]	98.7	100	95.4
Redundancy	3.4	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15 - 0.22 M NaNO3 20- 31 % (w/v) PEG 3350