6T4O

Human Carbonic anhydrase II bound by 3,5-dimethylbenzenesulfonamide

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-F
Wavelength(s)	0.979700
Spacegroup name	P 1 21 1
Unit cell lengths	42.226, 41.325, 72.049
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	39.860 - 1.133
R-factor	0.1417
Rwork	0.139
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.017
RMSD bond angle	2.204
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]	41.325	41.325	1.190
High resolution limit [Å]	1.130	3.580	1.133
Rmerge		0.096	0.103
Rmeas	0.093	0.110	0.127
Rpim	0.035	0.043	0.050
Number of reflections	86341	2942	11029
<I/σ(I)>	14.7	4.9	6.8
Completeness [%]	96.7	99.6	85.4
Redundancy	6.6	6.6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate