8SII

Crystal Structure of CBX7 with compound UNC4976

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	38.735, 40.514, 83.172
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.450 - 1.370
R-factor	0.19816
Rwork	0.197
R-free	0.22295
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.179
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.390
High resolution limit [Å]	1.370	3.720	1.370
Rmerge	0.069	0.054	0.431
Rmeas	0.075	0.058	0.514
Rpim	0.029	0.022	0.274
Total number of observations	175688
Number of reflections	26991	1514	1118
<I/σ(I)>	10.4
Completeness [%]	94.9	96.2	80.4
Redundancy	6.5	6.7	3.2
CC(1/2)	0.994	0.996	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2.5 M Ammonium Sulfate, 0.1 M BIS-Tris propane PH7.0