9FJQ

Structure of human carbonic anhydrase II complexed 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	42.188, 41.323, 71.913
Unit cell angles	90.00, 104.20, 90.00

Refinement procedure

Resolution	40.900 - 1.100
R-factor	0.14804
Rwork	0.146
R-free	0.16787
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.820
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]	69.720	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.088	0.999
Rmeas	0.095	1.085
Rpim	0.036	0.416
Number of reflections	95773	4478
<I/σ(I)>	9.5	1.7
Completeness [%]	98.3	92
Redundancy	6.8	6.6
CC(1/2)	0.995	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	Bicine pH 9 0.1M, Sodium Malonate pH 7 2M