9FN8

Crystal structure of human carboanhydrase XII with 4-benzyl-5,7,8-trifluoro-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-sulfonamide 1,1-dioxide

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	77.522, 74.084, 91.838
Unit cell angles	90.00, 108.84, 90.00

Refinement procedure

Resolution	73.370 - 1.210
R-factor	0.13959
Rwork	0.136
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.851
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Data scaling software	Aimless (version 0.7.4 : 13/12/18)
Phasing software	MOLREP (Vers 11.7.02; 29.05.2019)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.080	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.058	0.419
Rmeas	0.068	0.593
Rpim	0.036	0.419
Number of reflections	289181	7736
<I/σ(I)>	12.7	1.4
Completeness [%]	96.9	52.5
Redundancy	6.7	1.9
CC(1/2)	0.999	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Ammonium Citrate pH7 0.1M; Ammonium Sulfate 0.2M; PEG4000 26% (w/v)