9SJJ

Crystal structure of SusDdex (BT3089) with bound IMO5

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	2021-05-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97960
Spacegroup name	I 2 2 2
Unit cell lengths	87.000, 106.150, 138.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.288 - 1.700
Rwork	0.165
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.075
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]	67.290	67.290	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.096	0.044	3.015
Rmeas	0.100	0.046	3.129
Rpim	0.028	0.012	0.832
Number of reflections	70548	548	3690
<I/σ(I)>	19.4	70.4	1.3
Completeness [%]	100.0	99.7	100
Redundancy	25.3	23.9	27.4
CC(1/2)	1.000	1.000	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.2M Lithium sulfate 0.1M Sodium acetate pH 4.5 50% w/v PEG 400 Soaked ~10 mM dextran 1.5 into grown crystals (1 crystal per drop), which cracked the large crystal. This was one fragment harvested for the synchrotron.