6CYI

Grp94 N-domain bound to NEOCA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	89.055, 100.209, 63.433
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.922 - 1.757
R-factor	0.207210830111
Rwork	0.204
R-free	0.24576
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1U0Y
RMSD bond length	0.006
RMSD bond angle	0.932
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.9_1692)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.111	0.564
Rmeas	0.124	0.634
Rpim	0.054	0.279
Number of reflections	24581	563
<I/σ(I)>	22	0.984
Completeness [%]	85.6	39.7
Redundancy	3.7	3.6
CC(1/2)		0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	296	Tris-HCl pH 8.5, PEG 400, MgCl2. Incubate with NEOCA prior to setup