7AEQ

Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-4-(2-hydroxyethylsulfanyl)-N-methyl-benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.968600
Spacegroup name	P 1 21 1
Unit cell lengths	42.148, 41.024, 71.572
Unit cell angles	90.00, 103.96, 90.00

Refinement procedure

Resolution	39.680 - 1.500
R-factor	0.1761
Rwork	0.172
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.024
RMSD bond angle	2.350
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]	41.024	41.024	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.025	0.290
Rmeas	0.045	0.031	0.342
Rpim	0.017	0.012	0.130
Total number of observations	262820	8625	37437
Number of reflections	37938	1269	5480
<I/σ(I)>	21.5	55.9	5.1
Completeness [%]	99.2	99.2	98.8
Redundancy	6.9	6.8	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer: 0.1M sodium bicine (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7)