7AGN

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

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	2017-12-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976200
Spacegroup name	P 1
Unit cell lengths	73.888, 41.141, 84.258
Unit cell angles	90.00, 109.51, 90.00

Refinement procedure

Resolution	69.650 - 1.150
R-factor	0.1512
Rwork	0.147
R-free	0.18610
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]	79.421	79.421	1.210
High resolution limit [Å]	1.147	3.630	1.150
Rmerge		0.101	0.340
Rmeas	0.132	0.125	0.490
Rpim	0.068	0.065	0.257
Total number of observations	1062546	37190	110526
Number of reflections	296762	10206	33065
<I/σ(I)>	4.3	8.7	1.6
Completeness [%]	88.6	96.3	67.5
Redundancy	3.6	3.6	3.3

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)