7U3E

GID4 in complex with compound 1

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	2019-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	54.115, 39.785, 66.722
Unit cell angles	90.00, 94.91, 90.00

Refinement procedure

Resolution	66.478 - 1.852
R-factor	0.2055
Rwork	0.204
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ccr
Data reduction software	XDS (20190315)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.480	66.480	1.890
High resolution limit [Å]	1.850	9.070	1.850
Rmerge	0.075	0.039	0.866
Rmeas	0.084	0.044	1.027
Rpim	0.037	0.019	0.530
Total number of observations	111545	1085	3349
Number of reflections	23568	236	1052
<I/σ(I)>	11	32.8	1.1
Completeness [%]	96.7	99.5	71.2
Redundancy	4.7	4.6	3.2
CC(1/2)	0.998	0.998	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	17% PEG3350, 0.1 M Bis-tris, 0.2 M ammonium acetate