4M8D

Crystal structure of an isatin hydrolase bound to product analogue thioisatinate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-04-30
Detector	PSI PILATUS 6M
Wavelength(s)	1.2395
Spacegroup name	P 1 21 1
Unit cell lengths	84.980, 51.820, 357.090
Unit cell angles	90.00, 91.92, 90.00

Refinement procedure

Resolution	29.976 - 1.900
R-factor	0.154
Rwork	0.152
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4j0n
RMSD bond length	0.010
RMSD bond angle	1.062
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.506	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.110	0.530
Number of reflections	471486
<I/σ(I)>	8.53	2.83
Completeness [%]	98.0	96.5
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	16% w/V PEG3350, 0.2 M calcium acetate, 1 mM MnCl2, 1 mM thioisatin (Benzo[b]thiophene-2,3-dione), pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K