7Q0E

Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate

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	2016-07-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9797
Spacegroup name	P 1 21 1
Unit cell lengths	42.161, 41.347, 71.990
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	40.860 - 1.300
R-factor	0.1303
Rwork	0.126
R-free	0.16910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.025
RMSD bond angle	2.304
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]	69.770	69.770	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.047	0.354
Rmeas	0.100	0.054	0.409
Rpim	0.038	0.021	0.153
Total number of observations	394810	12916	56892
Number of reflections	57251	1949	8135
<I/σ(I)>	13.3	27.7	5.5
Completeness [%]	96.8	99	94.6
Redundancy	6.9	6.6	7

Crystallization Conditions

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