4PNE

Crystal Structure of the [4+2]-Cyclase SpnF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033180
Spacegroup name	P 1 21 1
Unit cell lengths	41.740, 69.350, 83.630
Unit cell angles	90.00, 97.49, 90.00

Refinement procedure

Resolution	82.920 - 1.500
R-factor	0.198
Rwork	0.197
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bus
RMSD bond length	0.011
RMSD bond angle	1.373
Data scaling software	XDS (2.5.2)
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.497	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.112	0.964
Number of reflections	74158
<I/σ(I)>	9.19	1.56
Completeness [%]	98.0	97.4
Redundancy	3.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1.8 M ammonium sulfate, 2% v/v PEG 400, 10 mM HEPES pH 7.5, 100 mM sodium malonate pH 7.0