8UMN

EPSPS TIPS P126S K296R 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	46.319, 63.105, 69.786
Unit cell angles	85.36, 85.84, 85.53

Refinement procedure

Resolution	39.620 - 1.600
R-factor	0.1581
Rwork	0.158
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.866
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]	40.000	40.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge		0.041	0.271
Rmeas		0.049	0.343
Rpim	0.049	0.026	0.208
Number of reflections	86470	4649	2641
<I/σ(I)>	6
Completeness [%]	83.6	89.7	51.4
Redundancy	2.9	3.3	2
CC(1/2)		0.992	0.856

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