4JIN

X-ray crystal structure of Archaeoglobus fulgidus Rio1 bound to (2E)-N-benzyl-2-cyano-3-(pyridine-4-yl)acrylamide (WP1086)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	42.553, 52.608, 63.654
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	29.249 - 2.095
R-factor	0.1817
Rwork	0.179
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ztf
RMSD bond length	0.008
RMSD bond angle	1.064
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6_289))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.250	2.260
High resolution limit [Å]	2.095	2.100
<I/σ(I)>	19.8
Completeness [%]	96.4	87.9
Redundancy	3.2	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	0.1 M MgCl2, 20% PEG 3350, 0.1 M Tris, pH 8.0, VAPOR DIFFUSION, temperature 293K