8B06

TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 25 sec

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-09
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.976300
Spacegroup name	C 1 2 1
Unit cell lengths	181.789, 59.048, 67.092
Unit cell angles	90.00, 94.68, 90.00

Refinement procedure

Resolution	43.540 - 2.490
R-factor	0.2298
Rwork	0.228
R-free	0.26550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wsy
RMSD bond length	0.003
RMSD bond angle	0.527
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.540	43.540	2.590
High resolution limit [Å]	2.490	8.980	2.490
Rmerge	0.234	0.063	2.111
Rmeas	0.253	0.069	2.279
Rpim	0.095	0.026	0.851
Total number of observations	173171	3673	19584
Number of reflections	24816	565	2781
<I/σ(I)>	6.7	23.4	1.2
Completeness [%]	99.2	98.1	99.4
Redundancy	7	6.5	7
CC(1/2)	0.992	0.997	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 300, Tris-HCl