5E4M

Hydroxynitrile lyase from the fern Davallia tyermanii in complex with p-hydroxybenzaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	I 2 2 2
Unit cell lengths	73.513, 93.470, 117.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.757 - 1.801
R-factor	0.1667
Rwork	0.165
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e46
RMSD bond length	0.007
RMSD bond angle	1.002
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.800	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.108	0.782
Number of reflections	37654
<I/σ(I)>	16.66	1.84
Completeness [%]	99.3	95.25
Redundancy	7	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Native crystals of DtHNL1 were obtained by mixing 0.5ul 4 mg/mL protein sample (in 10 mM Tris-HCl pH 8.0) with 1 ul reservoir solution (0.9 M NaNO3; Na2HPO4; (NH4)2SO4 mix, 0.1 M Tris-Bicine Buffer pH 8.5 and 30% (w/v) polyethylene glycol monomethyl ether 550 & polyethylene glycol 20k; Morpheus condition C9). Additionally, native crystals were also grown by mixing 1 ul 4 mg/mL protein sample (in 10 mM Tris-HCl pH 8.0) with 0.5ul reservoir solution (0.1 M 2-(4-(2-hydroxyethyl)-1-piperazinyl) ethanesulfonic acid pH 7.5 and 10% (w/v) polyethylene glycol; JSCG condition B4).