4MKR

Structure of the apo form of a Zingiber officinale double bond reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 1
Unit cell lengths	50.930, 76.340, 93.450
Unit cell angles	80.15, 89.97, 85.66

Refinement procedure

Resolution	46.030 - 2.580
R-factor	0.2309
Rwork	0.228
R-free	0.28170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	model generated by Robetta server with structure 4HFN as target
RMSD bond length	0.014
RMSD bond angle	1.674
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.030	46.030	2.650
High resolution limit [Å]	2.580	11.540	2.580
Rmerge	0.072	0.024	0.539
Number of reflections	42573	488	2792
<I/σ(I)>	12.88	33.71	2.19
Completeness [%]	97.7	98.2	86.3
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	60 mM KCN, 28% PEG 2000 MME, 3 mM NaN3, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K