9VZJ

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	2023-01-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	69.607, 79.218, 94.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.610 - 1.700
R-factor	0.1759
Rwork	0.175
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.820
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]	47.450	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.079	0.935
Number of reflections	111325	17787
<I/σ(I)>	9.88	1.22
Completeness [%]	99.6	98.6
Redundancy	3.52	3.28
CC(1/2)	0.997	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.4	277	0.2M Lithum citrate tribasic tetrahydrate, 20% w/v PEG 3350, pH8.4