6D5R

Hexagonal thermolysin cryocooled to 100 K with 50% 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	2016-07-18
Detector	OXFORD ONYX CCD
Wavelength(s)	1.54
Spacegroup name	P 61 2 2
Unit cell lengths	92.920, 92.920, 130.122
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	13.805 - 2.000
R-factor	0.156280395524
Rwork	0.154
R-free	0.20463
RMSD bond length	0.002
RMSD bond angle	0.545
Data scaling software	SCALA
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.810	2.110
High resolution limit [Å]	2.000	2.000
Rmeas	0.104
Number of reflections	23018
<I/σ(I)>	17.9	4.7
Completeness [%]	99.7
Redundancy	8.2
CC(1/2)	0.998	0.922

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