6XSY

The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine (KOU) at the beta-site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-01-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.420, 58.690, 67.280
Unit cell angles	90.00, 94.42, 90.00

Refinement procedure

Resolution	38.910 - 1.550
R-factor	0.1396
Rwork	0.138
R-free	0.17910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpx
RMSD bond length	0.005
RMSD bond angle	1.257
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.440	38.912	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.020	0.096
Rmeas	0.057	0.049	0.143
Rpim	0.028	0.023	0.082
Total number of observations	399477	14207	33805
Number of reflections	96776	3367	11072
<I/σ(I)>	20.7	37.2	6.9
Completeness [%]	94.7	99.8	74.6
Redundancy	4.1	4.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	50 mM Bicine-CsOH, 7% PEG 8,000, 6 mM Spermine