7U3L

GID4 in complex with compound 91

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-09
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97911
Spacegroup name	P 1 21 1
Unit cell lengths	37.914, 40.558, 54.257
Unit cell angles	90.00, 109.90, 90.00

Refinement procedure

Resolution	35.649 - 2.295
R-factor	0.2348
Rwork	0.234
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ccr
Data reduction software	XDS (20210322)
Data scaling software	XSCALE (20210322)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.649	35.649	2.410
High resolution limit [Å]	2.270	6.700	2.270
Rmerge	0.107	0.035	0.968
Rmeas	0.127	0.042	1.148
Total number of observations	23783
Number of reflections	7057	291	1072
<I/σ(I)>	9.09	26	1.7
Completeness [%]	97.7	97.3	92.1
Redundancy	3.37	3.409	3.405
CC(1/2)	0.996	0.998	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% PEG3350, 0.2 M sodium fluoride