8B08

TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 30 sec

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976300
Spacegroup name	C 1 2 1
Unit cell lengths	182.482, 60.093, 67.341
Unit cell angles	90.00, 94.75, 90.00

Refinement procedure

Resolution	44.040 - 2.500
R-factor	0.1989
Rwork	0.197
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wsy
RMSD bond length	0.003
RMSD bond angle	0.625
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]	45.460	45.460	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.398	0.065	1.821
Rmeas	0.430	0.071	1.965
Rpim	0.162	0.027	0.731
Total number of observations	172574	3717	19579
Number of reflections	25000	573	2789
<I/σ(I)>	6.4	18.8	1.7
Completeness [%]	98.6	98.4	98
Redundancy	6.9	6.5	7
CC(1/2)	0.979	0.996	0.706

Crystallization Conditions

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