6T5Q

Human Carbonic anhydrase XII bound by 3,5-diphenylbenzenesulfonamide

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	2017-12-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976200
Spacegroup name	P 1 21 1
Unit cell lengths	77.017, 68.832, 97.899
Unit cell angles	90.00, 112.57, 90.00

Refinement procedure

Resolution	54.820 - 1.800
R-factor	0.1783
Rwork	0.174
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht2
RMSD bond length	0.008
RMSD bond angle	1.621
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.404	90.404	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.048	0.382
Rmeas	0.086	0.055	0.446
Rpim	0.032	0.021	0.170
Total number of observations	596360	19104	83751
Number of reflections	85968	2879	12366
<I/σ(I)>	13.4	27.3	4.5
Completeness [%]	98.1	99.6	97
Redundancy	6.9	6.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	291	Crystallization buffer: 0.1M ammonium citrate (pH 7.2), 0.2 M ammonium sulfate and 26% PEG4000