7QGX

Human carbonic anhydrase II in complex with 3-((5-chloro-4-(4-chlorophenyl)thiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid

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	2021-09-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	42.219, 41.020, 72.010
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	39.850 - 1.190
R-factor	0.1884
Rwork	0.186
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.021
RMSD bond angle	2.233
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.850	39.849	1.250
High resolution limit [Å]	1.186	3.750	1.190
Rmerge		0.130	0.332
Rmeas	0.122	0.149	0.393
Rpim	0.072	0.091	0.231
Total number of observations		4291	25682
Number of reflections	67066	1923	10299
<I/σ(I)>	4.2	5.8	2.5
Completeness [%]	87.1	78.1	91.8
Redundancy	2.4	2.2	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer was 0.1M sodium BICINE (pH 9.0) and 2M sodium malonate (pH 7.0)