9W05

Crystal structure of C-terminal domain of theta type Carbonic Anhydrase 3 (A88D mutant) 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	2024-07-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	70.496, 80.759, 92.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.250 - 1.640
R-factor	0.1829
Rwork	0.182
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.800
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]	46.260	1.730
High resolution limit [Å]	1.640	1.640
Rmerge	0.055	0.803
Number of reflections	123934	19700
<I/σ(I)>	12.52	1.81
Completeness [%]	99.5	97.8
Redundancy	3.51	3.34
CC(1/2)	0.998	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	8% v/v Tacsimate pH6.0, 20% w/v PEG 3350