6D5S

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	2016-07-15
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	92.960, 92.960, 128.832
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.808 - 2.000
R-factor	0.145866263787
Rwork	0.144
R-free	0.19081
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.622
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.810	2.100
High resolution limit [Å]	2.000	2.000
Rmeas	0.120	0.425
Number of reflections	22529
<I/σ(I)>	15.2	4.4
Completeness [%]	98.9
Redundancy	7.2
CC(1/2)	0.996	0.903

Crystallization Conditions

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