6T5P

Human Carbonic anhydrase XII bound by 3,5-Di-tert-butylbenzenesulfonamide

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	77.431, 73.809, 91.287
Unit cell angles	90.00, 108.95, 90.00

Refinement procedure

Resolution	67.840 - 1.500
R-factor	0.1762
Rwork	0.173
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht2
RMSD bond length	0.011
RMSD bond angle	1.895
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]	86.340	86.340	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.044	0.301
Rmeas	0.070	0.052	0.353
Rpim	0.026	0.020	0.135
Total number of observations	1059565	34162	154280
Number of reflections	155086	5069	22581
<I/σ(I)>	14.3	26.6	5.3
Completeness [%]	99.8	99.8	99.7
Redundancy	6.8	6.7	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 30% PEG4000