7QGZ

Human carbonic anhydrase II in complex with Methyl 3-((4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoate

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	42.264, 41.169, 72.231
Unit cell angles	90.00, 104.28, 90.00

Refinement procedure

Resolution	70.000 - 1.130
R-factor	0.2003
Rwork	0.198
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.026
RMSD bond angle	2.275
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]	70.000	69.999	1.190
High resolution limit [Å]	1.130	3.570	1.130
Rmerge		0.120	0.276
Rmeas	0.106	0.143	0.325
Rpim	0.042	0.059	0.138
Total number of observations		18810	48432
Number of reflections	85901	2961	9974
<I/σ(I)>	13.7	21.8	5.8
Completeness [%]	95.4	99.5	76.4
Redundancy	6.4	6.4	4.9

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)