9FN7

Crystal structure of human carboanhydrase XII with 5,7,8-trifluoro-4-(3-propylhexyl)-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	77.458, 74.097, 91.600
Unit cell angles	90.00, 108.94, 90.00

Refinement procedure

Resolution	86.640 - 1.120
R-factor	0.15502
Rwork	0.152
R-free	0.18228
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.850
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220820)
Data scaling software	Aimless (version 0.7.4)
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]	86.640	1.140
High resolution limit [Å]	1.120	1.120
Rmerge	0.070	0.951
Rmeas	0.082	1.234
Rpim	0.043	0.773
Number of reflections	361487	9301
<I/σ(I)>	10.3	0.8
Completeness [%]	97.0	50.7
Redundancy	6.6	2
CC(1/2)	0.998	0.449

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% (w/v)