7RUE

DAHP synthase complexed with trifluoropyruvate semicarbazone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	C 1 2 1
Unit cell lengths	210.281, 53.200, 150.790
Unit cell angles	90.00, 116.01, 90.00

Refinement procedure

Resolution	50.210 - 2.500
R-factor	0.2044
Rwork	0.201
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cks
RMSD bond length	0.010
RMSD bond angle	1.116
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.020	2.580
High resolution limit [Å]	2.500	2.500
Rmerge	0.111	0.418
Rmeas	0.133	0.329
Rpim	0.073	0.397
Number of reflections	52544	4524
<I/σ(I)>	6.8	2.3
Completeness [%]	99.9	99.9
Redundancy	3.2	3.3
CC(1/2)	0.991	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.2 M trilithium citrate tetrahydrate 20% (w/v) PEG 3350 1 M MnCl2 2 mM trifluoropyruvate semicarbazone