3OIL

Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) 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	2010-06-06
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 1 21 1
Unit cell lengths	42.138, 41.256, 71.570
Unit cell angles	90.00, 104.07, 90.00

Refinement procedure

Resolution	23.140 - 1.500
R-factor	0.145
Rwork	0.144
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ili
RMSD bond length	0.012
RMSD bond angle	1.506
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	Outer shell
Low resolution limit [Å]	50.000	1.550
High resolution limit [Å]	1.500	1.500
Number of reflections	36899
<I/σ(I)>	48.3	14.7
Completeness [%]	95.6	91.1
Redundancy	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		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