9F30

Human carbonic anhydrase XII with 3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide

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	2022-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.90500
Spacegroup name	P 1 21 1
Unit cell lengths	77.323, 73.958, 91.415
Unit cell angles	90.00, 108.73, 90.00

Refinement procedure

Resolution	67.630 - 1.120
R-factor	0.14854
Rwork	0.145
R-free	0.17898
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.104
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.960	1.140
High resolution limit [Å]	1.120	1.120
Rmerge	0.087	0.974
Rmeas	0.095	1.260
Rpim	0.037	0.786
Number of reflections	362792	9234
<I/σ(I)>	10.8	0.9
Completeness [%]	97.2	50.3
Redundancy	6.4	2
CC(1/2)	0.997	0.378

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Ammonium Citrate pH 7.0 0.1 M; Ammonium Sulfate 0.2M; PEG4000 26%