5IPZ

Crystal structure of human carbonic anhydrase isozyme IV with 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzenesulfonamide

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	2015-06-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	48.694, 256.408, 48.551
Unit cell angles	90.00, 117.34, 90.00

Refinement procedure

Resolution	43.129 - 2.100
R-factor	0.233
Rwork	0.225
R-free	0.30600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f7b
RMSD bond length	0.012
RMSD bond angle	1.743
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]	43.129	43.130	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.028	0.417
Rmeas	0.074
Rpim	0.041
Total number of observations	147290
Number of reflections	51979
<I/σ(I)>	10.5	9.7	1.7
Completeness [%]	85.0	81.2	77
Redundancy	2.8	3	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Crystallization buffer was 0.2 M ammonium sulfate, 0.1 M sodium MES (pH 6.5) and 20% PEG MME 2,000