7VKA

Crystal Structure of GH3.6 in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 64
Unit cell lengths	205.871, 205.871, 65.665
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.658 - 2.401
R-factor	0.1752
Rwork	0.172
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kod
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.184	0.096	0.457
Rmeas	0.192	0.099	0.518
Rpim	0.052	0.024	0.236
Total number of observations	682118
Number of reflections	62068	6397	5951
<I/σ(I)>	2.6
Completeness [%]	99.4	99.5	96.4
Redundancy	11	15.6	4
CC(1/2)		0.997	0.331

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M Magnesium chloride, 0.1M Tris pH 8.5, 20% PEG 8000