4WW8

Crystal structure of human carbonic anhydrase isozyme XII with 4-Propylthiobenzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	77.313, 74.260, 91.570
Unit cell angles	90.00, 108.66, 90.00

Refinement procedure

Resolution	56.420 - 1.420
R-factor	0.175
Rwork	0.172
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.024
RMSD bond angle	2.270
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.260	74.260	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.050	0.370
Rmeas	0.064	0.060	0.450
Rpim	0.024	0.020	0.190
Total number of observations	1192219	40201	118275
Number of reflections	176873
<I/σ(I)>	16.7	37.4	3.9
Completeness [%]	95.8	98.9	79
Redundancy	6.7	6.8	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M ammonium citrate (pH 7.0), 0.2M ammonium sulfate and 30% PEG4000.