7U3H

GID4 in complex with compound 7

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	2020-07-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	38.469, 40.534, 51.584
Unit cell angles	90.00, 107.93, 90.00

Refinement procedure

Resolution	49.080 - 1.798
R-factor	0.1842
Rwork	0.182
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ccr
Data reduction software	XDS (20200417)
Data scaling software	XSCALE (20200417)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.080	49.080	1.910
High resolution limit [Å]	1.798	5.370	1.800
Rmerge	0.052	0.026	0.587
Rmeas	0.062	0.031	0.712
Number of reflections	13855	555	2069
<I/σ(I)>	13.56	38.15	1.76
Completeness [%]	97.1	96.9	90.7
Redundancy	3.486	3.232	3.066
CC(1/2)	0.999	0.998	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	14% PEG3350, 0.1 M Bis-tris, 0.2 M ammonium formate