9P16

Thermolysin Room-Temperature In-Situ, Grown On-Site

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	2024-10-03
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.7749
Spacegroup name	P 61 2 2
Unit cell lengths	93.073, 93.073, 130.561
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.600 - 1.730
Rwork	0.147
R-free	0.17260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.757
Data reduction software	xia2.multiplex
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.600	80.600	1.760
High resolution limit [Å]	1.730	8.990	1.730
Rmerge	0.181	0.029	1.950
Rmeas	0.197	0.031	2.352
Rpim	0.077	0.012	1.292
Number of reflections	35537	322	1925
<I/σ(I)>	9.8	41.3	0.8
Completeness [%]	100.0	99.9	100
Redundancy	11.5	10	5.7
CC(1/2)	0.998	1.000	0.288

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