5LLG

Crystal structure of human carbonic anhydrase isozyme II 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	2014-01-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	42.116, 41.129, 71.824
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	39.740 - 1.120
R-factor	0.1409
Rwork	0.138
R-free	0.16710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.024
RMSD bond angle	2.307
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.821	40.821	1.180
High resolution limit [Å]	1.120	3.550	1.120
Rmerge		0.058	0.400
Number of reflections	83155
<I/σ(I)>	11.2	8.9	1.8
Completeness [%]	91.5	98.2	67
Redundancy	6.6	6.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M sodium bicine (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7)