6QN0

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	2017-09-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 1
Unit cell lengths	45.760, 74.760, 76.230
Unit cell angles	90.02, 74.32, 90.00

Refinement procedure

Resolution	74.760 - 1.890
R-factor	0.16778
Rwork	0.165
R-free	0.22458
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.010
RMSD bond angle	1.664
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.760	1.990
High resolution limit [Å]	1.890	1.890
Rmerge	0.094	0.433
Number of reflections	64810	9457
<I/σ(I)>	4.6	2
Completeness [%]	83.2	82.8
Redundancy	1.8	1.8

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 CONC. 10 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS DISSOLVED IN 100% DMSO)