6SEL

Multicrystal structure of Thermolysin at room temperature using a multilayer monochromator.

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	2019-02-13
Detector	DECTRIS EIGER2 X 4M
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	93.558, 93.558, 130.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.020 - 2.200
R-factor	0.1331
Rwork	0.129
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a3y
RMSD bond length	0.008
RMSD bond angle	0.961
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.080	2.090	2.050
High resolution limit [Å]	2.200	2.040	2.000
Rmerge	0.132	0.770	0.832
Rmeas	0.142	1.089	1.128
Rpim	0.050	0.770	0.613
Number of reflections	17779	1178	758
<I/σ(I)>	14	1.1	1.1
Completeness [%]	100.0	74	44.4
Redundancy	14	1.7	2.4
CC(1/2)	0.998	0.498	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Protein dissolved in 50 mM MES pH 6.0, 45% (v/v) DMSO to a concentration of 100 mg/ ml. Equal amounts of the protein solution and a solution containing 50 mM MES pH 6.0, 1.0 M NaCl, 45% (v/v) DMSO were mixed and equilibrated over a well containing 35% (v/v) saturated solution of ammonium sulphate.