6U2A

ShyA endopeptidase from Vibrio cholera (open form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	125
Detector technology	PIXEL
Collection date	2018-11-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.07811
Spacegroup name	C 1 2 1
Unit cell lengths	75.272, 82.492, 82.522
Unit cell angles	90.00, 102.69, 90.00

Refinement procedure

Resolution	36.580 - 2.300
Rwork	0.254
R-free	0.29360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gui
RMSD bond length	0.003
RMSD bond angle	0.635
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	STARANISO (1.0.5)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (dev_3580)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.900	54.849	2.276
High resolution limit [Å]	2.025	6.143	2.026
Rmerge	0.055	0.041	1.130
Rmeas	0.059	0.045	1.234
Rpim	0.011	0.017	0.487
Number of reflections	17391	869	870
<I/σ(I)>	9.8	19.4	1.6
Completeness [%]	54.1	73.3	66.7
Redundancy	7	6.4	6.2
CC(1/2)	0.998	0.996	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	Protein (0.5 microliter): 18 mg/ml in 20 mM Tris-HCl, 150 mM NaCl pH 7.6 Precipitant (0.5 microliter): 0.25 M sodium citrate, 10% polyethylene glycol 3350, 0.1 M Tris-HCl pH 6.0