3MNA

The crystal structure of human carbonic anhydrase Ii in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.360, 41.230, 72.023
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	25.300 - 1.500
R-factor	0.147
Rwork	0.145
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.009
RMSD bond angle	1.344
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.6.1_348)
Refinement software	PHENIX (1.6.1_348)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.300	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.071	0.316
Number of reflections	38719
<I/σ(I)>	15	4.5
Completeness [%]	99.7	99
Redundancy	4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	1.3M sodium citrate, 100mM tris-hcl, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K