5OT1

The type III pullulan hydrolase from Thermococcus kodakarensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	192.649, 63.888, 56.122
Unit cell angles	90.00, 93.80, 90.00

Refinement procedure

Resolution	96.110 - 2.800
R-factor	0.2436
Rwork	0.241
R-free	0.27920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z1k
RMSD bond length	0.004
RMSD bond angle	0.621
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MrBUMP
Refinement software	PHENIX ((1.11rc3_2553: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.110	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.167	0.900
Number of reflections	17039	2444
<I/σ(I)>	5.4	1.2
Completeness [%]	99.8	98.9
Redundancy	3.3	3.3
CC(1/2)	0.985	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	294	0.1 M carboxylic acids, 0.1 M buffer system 1 pH 6.2, 21% (v/v) P500MME_P20K in the Morpheus kit