7U3K

GID4 in complex with compound 89

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 41 21 2
Unit cell lengths	40.046, 40.046, 201.659
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.279 - 2.198
R-factor	0.2573
Rwork	0.254
R-free	0.31270
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]	39.279	39.279	2.330
High resolution limit [Å]	2.198	6.510	2.200
Rmerge	0.122	0.076	2.531
Rmeas	0.129	0.081	2.668
Number of reflections	9021	425	1383
<I/σ(I)>	9.55	23.67	1.03
Completeness [%]	98.8	98.4	97.2
Redundancy	9.63	8.572	10.08
CC(1/2)	0.994	0.996	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20% PEG6000, 0.1 M HEPES, 0.2 M calcium chloride