6N4Z

Tetragonal thermolysin (with 50% xylose) plunge cooled in liquid nitrogen to 77 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION NOVA
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-21
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	96.725, 96.725, 106.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 1.400
R-factor	0.14
Rwork	0.139
R-free	0.16120
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.903
Data reduction software	CrysalisPro (1.14_3260)
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.400	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.081	2.820
Rmeas		3.000
Rpim	0.024	1.030
Number of reflections	98771	9449
<I/σ(I)>	20.3	0.72
Completeness [%]	99.2	96.1
Redundancy	11.6	8.2
CC(1/2)	0.999	0.277

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Drop: 75 mg/ml protein in 45% DMSO/0.5 ZnCl2, Well: 1 M Ammonium sulfate