7PUW

Crystal structure of carbonic anhydrase XII with methyl 2-chloro-4-[(2-phenylethyl)sulfanyl]-5-sulfamoylbenzoate

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	2016-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97620
Spacegroup name	P 1 21 1
Unit cell lengths	77.257, 74.155, 91.655
Unit cell angles	90.00, 108.75, 90.00

Refinement procedure

Resolution	86.790 - 1.420
R-factor	0.177
Rwork	0.174
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht2
RMSD bond length	0.012
RMSD bond angle	1.899
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]	86.789	86.789	1.490
High resolution limit [Å]	1.418	4.480	1.420
Rmerge		0.053	0.261
Rmeas	0.068	0.062	0.319
Rpim	0.026	0.024	0.132
Total number of observations	1201771	41036	126370
Number of reflections	181236	6042	23157
<I/σ(I)>	16.5	31.4	5
Completeness [%]	97.7	99.8	85.9
Redundancy	6.6	6.8	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M ammonium citrate (pH 7.0), 0.2 M ammonium sulfate and 30% PEG4000