8R1I

Human Carbonic Anhydrase II (hCAII) in complex with (R)-N-(3-Indol-1-yl-2-methyl-propyl)-4-sulfamoyl-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	42.352, 41.595, 72.243
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	32.100 - 1.460
R-factor	0.1692
Rwork	0.168
R-free	0.19170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.100	32.100	1.550
High resolution limit [Å]	1.460	4.360	1.460
Rmerge	0.049	0.027	0.707
Rmeas	0.058	0.032	0.839
Number of reflections	42558	3136	13217
<I/σ(I)>	14.21
Completeness [%]	99.3
Redundancy	3.5
CC(1/2)	0.999	0.999	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL hCAII with ligand (at 1:1 molar ratio) in 50 mM deuterated TRIS buffer and 2.7-3.0 M ammonium sulfate at pH 7.8-8.0