7WSS

Collagenase from Grimontia (Vibrio) hollisae 1706B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-23
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	182.939, 75.120, 135.148
Unit cell angles	90.00, 128.18, 90.00

Refinement procedure

Resolution	44.480 - 2.190
R-factor	0.188
Rwork	0.186
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
RMSD bond length	0.007
RMSD bond angle	0.820
Data reduction software	XDS (ver. Feb 5, 2021)
Data scaling software	XDS (ver. Feb 5, 2021)
Phasing software	MOLREP (11. 7. 01)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.320
High resolution limit [Å]	2.190	2.190
Rmerge	0.075	0.750
Rmeas	0.088	0.880
Number of reflections	72941	11564
<I/σ(I)>	13.3	2.05
Completeness [%]	98.0	97.2
Redundancy	4.26	3.61
CC(1/2)	0.998	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.2 M Calcium acetate, 0.1 M MES/ Sodium hydroxide pH 6.0, 20% (w/v) Polyethylene glycol 8000