6R71

Crystal structure of human carbonic anhydrase isozyme XII with 2-(benzenesulfonyl)-4-chloro-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91000
Spacegroup name	P 1 21 1
Unit cell lengths	45.085, 70.835, 74.905
Unit cell angles	90.00, 105.50, 90.00

Refinement procedure

Resolution	36.500 - 2.000
R-factor	0.1584
Rwork	0.153
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.007
RMSD bond angle	1.517
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.034	37.034	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.049	0.353
Rmeas	0.121	0.060	0.420
Rpim	0.047	0.024	0.163
Number of reflections	29369	996	3987
<I/σ(I)>	12.1	12	2.2
Completeness [%]	95.7	98.4	89.8
Redundancy	6.3	6.3	6.2

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