9HTA

Dispersin from Terribacillus saccharophilus Dispts2 in complex with NAG-thiazoline

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	2018-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 32 2 1
Unit cell lengths	90.060, 90.060, 98.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.926 - 2.170
Rwork	0.212
R-free	0.25280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.482
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.930	40.930	2.240
High resolution limit [Å]	2.170	8.950	2.170
Rmerge	0.090	0.041	4.735
Rmeas	0.099	0.045	5.210
Rpim	0.040	0.018	2.151
Number of reflections	23157	400	1624
<I/σ(I)>	13.3	38.5	0.5
Completeness [%]	93.1	98.6	76.4
Redundancy	11.6	10.3	11.2
CC(1/2)	0.999	0.999	0.532

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	MPD screen E7: 0.1 M Citric acid pH 4.0, 20% MPD