8UML

EPSPS TIPS P126S variant complexed with glyphosate and shikimate-3-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 1
Unit cell lengths	46.532, 63.553, 70.231
Unit cell angles	84.87, 85.78, 85.50

Refinement procedure

Resolution	48.910 - 1.830
R-factor	0.1575
Rwork	0.157
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.819
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18rc3_3805: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge		0.039	0.336
Rmeas		0.048	0.439
Rpim	0.056	0.027	0.279
Number of reflections	61573	3132	2822
<I/σ(I)>	5.8
Completeness [%]	87.4	88.9	79.1
Redundancy	2.8	3	1.9
CC(1/2)		0.997	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1M MES pH 6.5, 25% PEG 8000