9IHK

Crystal structure of carrageenan sulfatase Bt3731_S1_30A from human gut bacterium Bacteroides thetaiotaomicron VPI-3731

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03321
Spacegroup name	P 1 21 1
Unit cell lengths	52.970, 115.928, 177.205
Unit cell angles	90.00, 94.72, 90.00

Refinement procedure

Resolution	176.600 - 2.400
R-factor	0.19501
Rwork	0.192
R-free	0.24857
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.369
Data reduction software	DIALS (3.8)
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	176.600	2.450
High resolution limit [Å]	2.400	2.400
Rmerge	0.188	0.745
Rmeas	0.209	0.831
Rpim	0.089	0.360
Total number of observations	438414	24407
Number of reflections	82713	4512
<I/σ(I)>	4.7	1.8
Completeness [%]	99.2
Redundancy	5.3	5.4
CC(1/2)	0.990	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	291	0.2 M Sodium Chloride; 0.1 M Na2HPO4: Citric Acid, pH 4.2; 20 % (w/v) PEG 8000