6CU0

Crystal structure of 4-1BBL/4-1BB (C121S) complex in P21 space group

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	2018-03-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	72.961, 114.745, 126.039
Unit cell angles	90.00, 101.24, 90.00

Refinement procedure

Resolution	50.000 - 3.200
R-factor	0.2497
Rwork	0.247
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x29 5wi8
RMSD bond length	0.009
RMSD bond angle	1.338
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	6.890	3.200
Rmerge	0.085	0.080	0.541
Rmeas	0.097	0.091	0.628
Rpim	0.045	0.042	0.311
Number of reflections	32003	2762	3027
<I/σ(I)>	17.8
Completeness [%]	94.9	80	89.5
Redundancy	4.2	4.1	3.5
CC(1/2)		0.988	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M bicine and 30% W/V PEG 6000