29SW

Crystal structure of carbonic anhydrase XII with 3-(benzylsulfonyl)phenyl sulfamate

This is a non-PDB format compatible entry.

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	2024-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	77.683, 74.335, 91.797
Unit cell angles	90.00, 108.65, 90.00

Refinement procedure

Resolution	43.530 - 1.400
R-factor	0.16897
Rwork	0.165
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.783
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.980	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.069	1.465
Rmeas	0.074	1.584
Rpim	0.028	0.595
Total number of observations	1346290	65688
Number of reflections	192769	9521
<I/σ(I)>	11.9	1.3
Completeness [%]	99.2
Redundancy	7	6.9
CC(1/2)	0.998	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Ammonium Citrate pH 7.0 0.1 M; Ammonium Sulfate 0.2 M; PEG4000 26%