9P17

Thermolysin Room-Temperature In-Situ, Shipped

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE VMXi
Synchrotron site	Diamond
Beamline	VMXi
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-09-25
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.7749
Spacegroup name	P 61 2 2
Unit cell lengths	93.032, 93.032, 130.452
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.568 - 1.660
Rwork	0.161
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.780
Data reduction software	xia2.multiplex
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.570	80.570	1.690
High resolution limit [Å]	1.660	9.090	1.660
Rmerge	0.132	0.038	1.611
Rmeas	0.143	0.041	1.934
Rpim	0.054	0.015	1.024
Number of reflections	39612	325	1768
<I/σ(I)>	11.2	61.3	0.5
Completeness [%]	98.8	100	91
Redundancy	10.9	9.7	4.6
CC(1/2)	0.998	0.999	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.20 M sodium di-hydrogen phosphate, 16.7% polyethylene glycol (PEG) 3350