6BRM

The crystal structure of isothiocyanate hydrolase from Delia radicum gut bacteria

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	179.163, 79.526, 90.408
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	49.840 - 2.550
R-factor	0.20749
Rwork	0.206
R-free	0.24335
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rpc
RMSD bond length	0.007
RMSD bond angle	1.865
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.550	2.550
Rmerge	0.113	0.724
Rmeas	0.134	0.867
Rpim	0.072	0.471
Number of reflections	81359	3647
<I/σ(I)>	10.8	1.28
Completeness [%]	97.9	88.1
Redundancy	3.4	3.2
CC(1/2)		0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	286	0.2M calcium acetate, 0.1M HEPES:NaOH, 10% (w/v) PEG8000