7QGY

Human carbonic anhydrase II in complex with 3-((5-(ethoxycarbonyl)-4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-14
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.54187
Spacegroup name	P 1 21 1
Unit cell lengths	42.290, 41.060, 72.040
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	21.120 - 1.500
R-factor	0.1586
Rwork	0.155
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.022
RMSD bond angle	2.231
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]	41.060	41.060	1.580
High resolution limit [Å]	1.500	4.750	1.501
Rmerge		0.023	0.061
Rmeas	0.029	0.026	0.087
Rpim	0.011	0.008	0.056
Number of reflections	35659	1284	2973
<I/σ(I)>	35	24.6	11.7
Completeness [%]	92.5	99.3	53.7
Redundancy	4.8	10.5	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer: 0.1M sodium bicine (pH 9.0), 0.2M ammonium sulfate and 2M sodium malonate (pH 7.0).