6D5U

Hexagonal thermolysin cryocooled to 100 K with 50% methanol as cryoprotectant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Agilent SuperNova
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-21
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	92.812, 92.812, 127.699
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.921 - 2.000
R-factor	0.171630632732
Rwork	0.169
R-free	0.22332
RMSD bond length	0.002
RMSD bond angle	0.537
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.930	2.110
High resolution limit [Å]	2.000	2.000
Rmeas	0.260	0.877
Number of reflections	22314
<I/σ(I)>	5.2	1.7
Completeness [%]	99.2
Redundancy	5.7
CC(1/2)	0.976	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	Protein: 100 mg/mL in 45% DMSO Well: 2 M AmSO4