9F3G

Human carbonic anhydrase XII with 3-(cyclooctylamino)-2,6-difluoro-5-((4-hydroxybutyl)amino)-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	77.501, 74.116, 91.632
Unit cell angles	90.00, 108.83, 90.00

Refinement procedure

Resolution	86.730 - 1.210
R-factor	0.13996
Rwork	0.137
R-free	0.16764
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.561
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]	86.730	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.040	0.538
Rmeas	0.043	0.698
Rpim	0.016	0.437
Number of reflections	290166	6944
<I/σ(I)>	18.6	1.4
Completeness [%]	97.0	46.9
Redundancy	6.6	1.9
CC(1/2)	1.000	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Ammonium Citrate pH7.0 0.1M; Ammonium Sulfate 0.2M; PEG4000 26%