6D5T

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Agilent SuperNova
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-04
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	92.790, 92.790, 128.872
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.737 - 2.000
R-factor	0.155434482226
Rwork	0.153
R-free	0.19579
RMSD bond length	0.003
RMSD bond angle	0.683
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.920	2.110
High resolution limit [Å]	2.000	2.000
Rmeas	0.117	0.490
Number of reflections	22665
<I/σ(I)>	13.7	3.2
Completeness [%]	99.5
Redundancy	5.8
CC(1/2)	0.996	0.833

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