3OIM

Human Carbonic anhydrase II bound by 2-Ethylestradiol 3-O-sulfamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-06-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.187, 41.240, 71.341
Unit cell angles	90.00, 103.95, 90.00

Refinement procedure

Resolution	23.763 - 1.450
R-factor	0.1457
Rwork	0.144
R-free	0.16980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.013
RMSD bond angle	1.697
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.6.3_467)
Refinement software	PHENIX ((phenix.refine: 1.6.3_467))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.500
High resolution limit [Å]	1.450	3.120	1.450
Number of reflections	39564
<I/σ(I)>	29.8	32.2	4.5
Completeness [%]	93.2	99.3	77.9
Redundancy	4.4	4.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.4 M Sodium Citrate, 100 mM Tris, 7.5 mM 2-Ethylestradiol 3-O-sulfamate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K