4RN4

Human Carbonic anhydrases II in complex with a acetazolamide derivative comprising one hydrophobic and one hydrophilic tail moiety

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	42.324, 41.504, 71.879
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	18.837 - 1.530
R-factor	0.1699
Rwork	0.169
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.286
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.100
Number of reflections	258412
Completeness [%]	99.3	99.2
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	2.9 M ammonium sulfate with 0.1 M Tris buffer, Protein at 14 mg/mL, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K