3RG4

Crystal structure of the W5F mutant of human carbonic anhydrase II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2010-01-08
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 1 21 1
Unit cell lengths	42.683, 41.475, 72.651
Unit cell angles	90.00, 104.40, 90.00

Refinement procedure

Resolution	20.737 - 1.500
R-factor	0.1376
Rwork	0.136
R-free	0.16590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.010
RMSD bond angle	1.272
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.086	0.077	0.253
Number of reflections	34955
<I/σ(I)>	17.7
Completeness [%]	89.9	92.1	84.8
Redundancy	2.1	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.2-1.4 M sodium citrate, 100 mM Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K