5FF3

HydE from T. maritima in complex with 4R-TCA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	51.000, 79.190, 86.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.900 - 1.180
R-factor	0.119
Rwork	0.118
R-free	0.14217
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ciw
RMSD bond length	0.025
RMSD bond angle	2.591
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	1.250
High resolution limit [Å]	1.180	1.180
Number of reflections	114847
<I/σ(I)>	12.65	1.79
Completeness [%]	99.6	98.9
Redundancy	4.5	4.3
CC(1/2)		0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG4000, Lithium sulfate, CHAPS, TrisHCl