3RJ7

Human carbonic anhydrase II complexed with its inhibitor rhenium(I)triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-26
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	42.243, 41.639, 72.107
Unit cell angles	90.00, 104.55, 90.00

Refinement procedure

Resolution	35.760 - 1.200
Rwork	0.166
R-free	0.19000
Structure solution method	AB INITIO
Starting model (for MR)	3IQK
RMSD bond length	0.018
RMSD bond angle	0.033
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.760	1.270
High resolution limit [Å]	1.200	1.200
Rmerge		0.306
Number of reflections	121548
<I/σ(I)>	15.88	4.71
Completeness [%]	95.5
Redundancy	2.02	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		2.4 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.0, 1 mM 4-hydroxymercuribenzoic acid, 5% v/v DMSO, 4 weeks at 298K, 2 weeks at 277K, 4 weeks again at 298K, VAPOR DIFFUSION, HANGING DROP