6NDT

Dehydroalanine intermediate of the FlgE D2 domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-07-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.10500
Spacegroup name	P 21 21 21
Unit cell lengths	38.488, 48.344, 98.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.473 - 1.424
R-factor	0.1736
Rwork	0.173
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.106
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.450
High resolution limit [Å]	1.420	1.420
Rmerge	0.095
Rmeas	0.102
Rpim	0.036
Number of reflections	34285	3064
<I/σ(I)>	19.2	1.9
Completeness [%]	97.0	88.5
Redundancy	7.9	6
CC(1/2)	0.940	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	298	1.6 M sodium citrate tribasic