6D3N

Crystal structure of h4-1BB ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97
Spacegroup name	H 3 2
Unit cell lengths	73.167, 73.167, 162.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.050 - 2.700
R-factor	0.2119
Rwork	0.208
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6cpr
RMSD bond length	0.008
RMSD bond angle	1.267
Data reduction software	iMOSFLM
Data scaling software	SCALA (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.050	59.050	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.095	0.072	0.859
Rmeas	0.101	0.078	0.913
Rpim	0.033	0.028	0.303
Total number of observations	44504
Number of reflections	4818	157	630
<I/σ(I)>	11.6
Completeness [%]	99.6	98.5	99.4
Redundancy	9.2	7.9	8.4
CC(1/2)	0.996	0.993	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	0.085M tri- Na citrate, pH 5.6, 25.5% PEG 4000 0.17M Amm acetate 15% glycerol