9F2N

Structure of human carbonic anhydrase XII complexed with 3-(cyclooctylamino)-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)-5-(piperidin-1-yl)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	47.093, 74.358, 75.846
Unit cell angles	90.00, 107.01, 90.00

Refinement procedure

Resolution	38.210 - 1.210
R-factor	0.14706
Rwork	0.143
R-free	0.18166
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.850
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
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]	72.530	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.092	0.863
Rmeas	0.100
Rpim	0.038	0.720
Number of reflections	147538	3726
<I/σ(I)>	8.4	0.8
Completeness [%]	97.1	50.1
Redundancy	6.6	1.9
CC(1/2)	0.995	0.602

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%