5AML

Three dimensional structure of human carbonic anhydrase II in complex with 2-(But-2-yn-1-ylsulfamoyl)-4-sulfamoylbenzoic acid

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	2013-11-26
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	42.280, 41.620, 72.040
Unit cell angles	90.00, 104.48, 90.00

Refinement procedure

Resolution	69.750 - 1.360
R-factor	0.12016
Rwork	0.118
R-free	0.16114
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bf1
RMSD bond length	0.015
RMSD bond angle	1.709
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.430
High resolution limit [Å]	1.360	1.360
Rmerge	0.050	0.390
Number of reflections	52730
<I/σ(I)>	10	2.4
Completeness [%]	99.8	99.7
Redundancy	2.6	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	294	1,54 M SODIUM CITRATE 60 MM TRIS- HCL, PH 9.0, PROTEIN 10 MG/ML 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE) VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, TIME 2-5 DAYS