8B05

TRYPTOPHAN SYNTHASE - Cryo-trapping by the spitrobot crystal plunger after 20 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	2021-06-07
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.976200
Spacegroup name	C 1 2 1
Unit cell lengths	180.990, 59.108, 66.848
Unit cell angles	90.00, 94.60, 90.00

Refinement procedure

Resolution	45.100 - 2.100
R-factor	0.1924
Rwork	0.191
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wsy
RMSD bond length	0.007
RMSD bond angle	0.890
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]	45.100	45.100	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.270	0.086	2.018
Rmeas	0.292	0.095	2.177
Rpim	0.110	0.039	0.811
Total number of observations	285529	3126	23953
Number of reflections	40992	567	3366
<I/σ(I)>	6.4	17.8	1.5
Completeness [%]	99.2	97.2	99.1
Redundancy	7	5.5	7.1
CC(1/2)	0.992	0.989	0.582

Crystallization Conditions

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