9FJV

Structure of human carbonic anhydrase II complexed with 4-(cyclooctylmethyl)-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	42.461, 41.399, 71.721
Unit cell angles	90.00, 103.99, 90.00

Refinement procedure

Resolution	39.940 - 1.200
R-factor	0.13564
Rwork	0.133
R-free	0.16234
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.896
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Data scaling software	Aimless (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]	69.590	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.100	0.897
Rmeas	0.109	0.972
Rpim	0.042	0.369
Number of reflections	75750	3737
<I/σ(I)>	8.3	2
Completeness [%]	100.0	100
Redundancy	6.8	6.8
CC(1/2)	0.995	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	Sodium-Bicine pH 9 0.1M; Sodium-Malonate pH7 2M