3MHI

Crystal structure of human carbonic anhydrase isozyme II with 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.242, 41.240, 71.950
Unit cell angles	90.00, 104.43, 90.00

Refinement procedure

Resolution	21.100 - 1.700
R-factor	0.167
Rwork	0.162
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.029
RMSD bond angle	2.234
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.101	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.045	0.185
Total number of observations		33975
Number of reflections	26639
<I/σ(I)>	31.2	10.7
Completeness [%]	99.9	99.3
Redundancy	9.4	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	293	0.1M Na-bicine pH 9, 2.6M Na-malonate pH 7, VAPOR DIFFUSION, temperature 293K