6T81

Human Carbonic anhydrase II bound by 2-Naphthalenesulfonamide.

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	2016-12-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976800
Spacegroup name	P 1 21 1
Unit cell lengths	42.032, 41.009, 71.684
Unit cell angles	90.00, 104.13, 90.00

Refinement procedure

Resolution	39.640 - 0.980
R-factor	0.1482
Rwork	0.146
R-free	0.17160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.018
RMSD bond angle	2.404
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.760	40.760	1.030
High resolution limit [Å]	0.980	3.100	0.980
Rmerge		0.052	0.317
Rmeas	0.056	0.067	0.386
Rpim	0.022	0.026	0.155
Total number of observations	754937	29220	65316
Number of reflections	114851	4366	11140
<I/σ(I)>	28.2	63.1	5.6
Completeness [%]	84.8	98.2	56.7
Redundancy	6.6	6.7	5.9

Crystallization Conditions

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