9QEZ

Carbonic anhydrase mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 2 21 21
Unit cell lengths	81.687, 164.962, 165.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.780 - 2.100
R-factor	0.2007
Rwork	0.200
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.886
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.480	2.170
High resolution limit [Å]	2.100	2.100
Rmeas	0.164
Number of reflections	130473	12671
<I/σ(I)>	10.6	1
Completeness [%]	99.9	99.7
Redundancy	13.7
CC(1/2)	0.999	0.427

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M magnesium chloride hexahydrate; 0.1 M HEPES, pH 7.5; 30% v/v PEG 400.