5WIP

TraE protein in complex with 2-(2-furyl)isonicotinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.977
Spacegroup name	C 2 2 21
Unit cell lengths	112.390, 124.089, 109.914
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.650 - 2.620
R-factor	0.221
Rwork	0.217
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5i97
RMSD bond length	0.001
RMSD bond angle	0.389
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.11.1_2575))
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall
Low resolution limit [Å]	41.651
High resolution limit [Å]	2.619
Number of reflections	23012
<I/σ(I)>	5.91
Completeness [%]	98.1
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	16% (w/v) PEG 10,000, 50 mM Bis-Tris (pH 5.5), 100 mM ammonium acetate