5U95

Structure of the open conformation of 4-coumarate-CoA ligase from Nicotiana tabacum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 41
Unit cell lengths	108.259, 108.259, 183.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.415 - 2.250
R-factor	0.1943
Rwork	0.193
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bsr
RMSD bond length	0.012
RMSD bond angle	1.188
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.290
High resolution limit [Å]	2.250	2.250
Rmerge		0.820
Number of reflections	99637
<I/σ(I)>	13.64	2.14
Completeness [%]	100.0	100
Redundancy	7.6	6.5
CC(1/2)		0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM HEPES pH 7.0, 25% PEG 6000, 200 mM CaCl2 and 15% ethylene glycol