9F56

Identification of calcium ions in thermolysin.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	80
Detector technology	PIXEL
Collection date	2024-02-22
Detector	DECTRIS PILATUS 12M
Wavelength(s)	3.06892
Spacegroup name	P 61 2 2
Unit cell lengths	93.151, 93.151, 128.981
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	80.670 - 2.100
R-factor	0.18255
Rwork	0.181
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.167
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	129.400	2.140
High resolution limit [Å]	2.100	2.100
Rmeas	0.110	0.270
Number of reflections	20017	966
<I/σ(I)>	19.3	4.2
Completeness [%]	100.0
Redundancy	22.8
CC(1/2)	0.990	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	1.2 M Ammonium Sulphate
1	VAPOR DIFFUSION, SITTING DROP	6	293	1.2 M Ammonium Sulphate