6D5Q

Hexagonal thermolysin cryocooled to 100 K with 30% xylose as cryoprotectant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Agilent SuperNova
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-16
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	93.386, 93.386, 129.878
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.828 - 2.000
R-factor	0.22184112461
Rwork	0.218
R-free	0.29814
RMSD bond length	0.002
RMSD bond angle	0.538
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.830	2.110
High resolution limit [Å]	2.000	2.000
Rmeas	0.305	2.372
Number of reflections	23112
<I/σ(I)>	6.8	0.7
Completeness [%]	99.4
Redundancy	8.7
CC(1/2)	0.981	0.336

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