9SJK

Crystal structure of apo SusDdex (BT3089)

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	P 42 21 2
Unit cell lengths	119.500, 119.500, 176.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.440 - 1.650
Rwork	0.180
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.077
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]	53.440	53.440	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.147	0.048	4.128
Rmeas	0.150	0.049	4.209
Rpim	0.029	0.009	0.816
Number of reflections	153600	1111	7518
<I/σ(I)>	19.3	75.4	1
Completeness [%]	100.0	99.6	100
Redundancy	50.9	48.5	51
CC(1/2)	1.000	1.000	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1M Citric acid pH 5 0.8M ammonium sulphate Cryoprotected in 3.5M ammonium sulphate