9W00

Crystal structure of C-terminal domain of theta type Carbonic Anhydrase 3 from marine diatom Phaeodactylum tricornutum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	69.538, 79.664, 94.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.420 - 1.500
R-factor	0.1688
Rwork	0.168
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.793
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.420	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.063	0.759
Number of reflections	162539	26067
<I/σ(I)>	11.11	1.87
Completeness [%]	99.6	98.8
Redundancy	3.51	3.43
CC(1/2)	0.997	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	8% v/v Tacsimate pH 6.0, 20% w/v PEG 3350