6QNL

Three dimensional structure of human carbonic anhydrase XII in complex with benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 1 21 1
Unit cell lengths	77.060, 73.960, 91.230
Unit cell angles	90.00, 109.00, 90.00

Refinement procedure

Resolution	49.930 - 1.530
R-factor	0.1848
Rwork	0.183
R-free	0.21385
RMSD bond length	0.010
RMSD bond angle	1.595
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.530	1.530
Rmerge	0.086	0.540
Number of reflections	145188	21178
<I/σ(I)>	7.5	2
Completeness [%]	99.5	99.8
Redundancy	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	294	0.2M AMMONIUM ACETATE, 0.1M SODIUM CITRATE, PH 5.6, 31% PEG 4000, PROTEIN 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS DISSOLVED IN 100% DMSO)