7ULL

Human Grp94 N-terminal domain in complex with 42C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	63.921, 89.461, 98.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.731 - 2.310
R-factor	0.2614
Rwork	0.258
R-free	0.29640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nh9
RMSD bond length	0.002
RMSD bond angle	0.638
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.731	44.731	2.390
High resolution limit [Å]	2.310	8.950	2.310
Rmerge	0.115	0.050	1.301
Rmeas	0.131	0.055	1.584
Rpim	0.053	0.023	0.613
Number of reflections	25379	484	2419
<I/σ(I)>	8.63
Completeness [%]	98.8	94.6	97.54
Redundancy	6.5	4.9	6.3
CC(1/2)	0.995	0.996	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	50 mM MgCl2, 0.1 M Bis-Tris propane pH 6.5, and 22% PEG3350.