9F2O

Structure of human carbonic anhydrase XII complexed with 3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5- methoxybenzenesulfonamide

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	77.391, 73.947, 91.361
Unit cell angles	90.00, 108.88, 90.00

Refinement procedure

Resolution	56.260 - 1.120
R-factor	0.13915
Rwork	0.136
R-free	0.16363
Structure solution method	MOLECULAR REPLACEMENT
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]	86.440	1.140
High resolution limit [Å]	1.120	1.120
Rmerge	0.095	0.400
Rmeas	0.103	0.526
Rpim	0.039	0.336
Number of reflections	357013	9280
<I/σ(I)>	10.9	1.8
Completeness [%]	96.4	50.8
Redundancy	6.7	1.9
CC(1/2)	0.995	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Ammonium Citrate pH 7.0 0.1M; Ammonium Sulfate 0.2M; PEG4000 26%