7AES

Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-N-methyl-4-propylsulfanyl-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	42.165, 40.995, 71.752
Unit cell angles	90.00, 104.00, 90.00

Refinement procedure

Resolution	40.910 - 1.400
R-factor	0.1739
Rwork	0.170
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.023
RMSD bond angle	2.328
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]	40.995	40.995	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.028	0.391
Rmeas	0.047	0.035	0.460
Rpim	0.018	0.013	0.174
Total number of observations	321883	10704	45611
Number of reflections	46620	1567	6720
<I/σ(I)>	20.1	52.6	4.1
Completeness [%]	99.2	99.5	98.9
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)