4N0X

Room temperature crystal structure of human carbonic anhydrase II in complex with thiophene-2-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2013-05-18
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	42.863, 41.629, 72.903
Unit cell angles	90.00, 104.53, 90.00

Refinement procedure

Resolution	26.917 - 1.630
R-factor	0.1495
Rwork	0.148
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.673
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.917	1.690
High resolution limit [Å]	1.630	1.630
Number of reflections	28717
Completeness [%]	91.2	82.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.2 M sodium citrate, 100 mM Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K