6G5U

Crystal structure of human carbonic anhydrase isozyme XIII with N-butyl-2,4-dichloro-5-sulfamoyl-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-02-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	55.790, 58.305, 160.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.190 - 1.700
R-factor	0.1961
Rwork	0.192
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lla
RMSD bond length	0.020
RMSD bond angle	1.952
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.309	40.309	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.050	0.444
Rmeas	0.145	0.062	0.539
Rpim	0.066	0.031	0.230
Total number of observations	265748
Number of reflections	57444
<I/σ(I)>	6.6	8.7	1.4
Completeness [%]	98.2	92	100
Redundancy	4.6	3.3	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	Crystallization buffer: 0.1M ammonium citrate (pH 5.0) and 18% PEG 4000