4J0N

Crystal structure of a manganese dependent isatin hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-04
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.3
Spacegroup name	P 32
Unit cell lengths	51.940, 51.940, 176.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.590 - 2.250
R-factor	0.173
Rwork	0.171
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r61
RMSD bond length	0.008
RMSD bond angle	1.042
Data reduction software	xia2 ((xia2-0.3.5.0))
Data scaling software	xia2 ((xia2-0.3.5.0))
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall
Low resolution limit [Å]	43.590
High resolution limit [Å]	2.250
Number of reflections	50263
<I/σ(I)>	11.12
Completeness [%]	99.2
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	18% PEG3350, 0.2M Calcium acetate, 0.5 mM Manganese(II) chloride, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 293K