7PUV

Crystal structure of carbonic anhydrase XII with methyl 2-(benzenesulfonyl)-4-chloro-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	2015-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97970
Spacegroup name	P 1 21 1
Unit cell lengths	77.434, 74.460, 91.913
Unit cell angles	90.00, 108.95, 90.00

Refinement procedure

Resolution	73.240 - 1.400
R-factor	0.1649
Rwork	0.159
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht2
RMSD bond length	0.014
RMSD bond angle	2.047
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]	86.933	86.933	1.480
High resolution limit [Å]	1.399	4.430	1.400
Rmerge		0.090	0.158
Rmeas	0.112	0.125	0.214
Rpim	0.052	0.058	0.107
Total number of observations	801850	27511	84178
Number of reflections	189636	6320	24043
<I/σ(I)>	11.4	16.9	5.5
Completeness [%]	97.6	99.9	85.2
Redundancy	4.2	4.4	3.5

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