8EYP

Joint X-ray/neutron structure of Salmonella typhimurium tryptophan synthase internal aldimine from microgravity-grown crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	289
Detector technology	PIXEL
Collection date	2020-01-27
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	184.510, 61.860, 67.670
Unit cell angles	90.00, 94.74, 90.00

Refinement procedure

Resolution	37.600 - 2.100
Rwork	0.224
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bks
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Refinement software	nCNS (1.0.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.910	2.210	1.860
High resolution limit [Å]	1.800	2.100	1.800
Rmerge	0.052	0.410	0.311
Number of reflections	65668
<I/σ(I)>	26.6	2	2.4
Completeness [%]	93.0	52.5	80.6
Redundancy	3	5.7	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	7.8	295	50 mM Bicine pH 7.8, 1 mM EDTA, 0.2 mM PLP, 2 mM spermine, and 6-8% PEG 8000
1	LIQUID DIFFUSION	7.8	295	50 mM Bicine pH 7.8, 1 mM EDTA, 0.2 mM PLP, 2 mM spermine, and 6-8% PEG 8000