7LV5

The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and L-Histidine at the enzyme beta-site at 1.55 Angstrom resolution

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	2021-01-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.149, 59.180, 67.354
Unit cell angles	90.00, 94.81, 90.00

Refinement procedure

Resolution	39.140 - 1.600
R-factor	0.1313
Rwork	0.129
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.007
RMSD bond angle	1.356
Data reduction software	xia2 (0.5.902)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.754	39.144	1.690
High resolution limit [Å]	1.599	5.060	1.600
Rmerge	0.045	0.028	0.194
Rmeas	0.065	0.046	0.258
Rpim	0.033	0.024	0.132
Total number of observations		11287	37389
Number of reflections	84746	3055	9870
<I/σ(I)>	12.6	23.9	4.1
Completeness [%]	90.1	98.8	72.3
Redundancy	3.8	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 2 mM Spermine, 50mM L-Histidine, pH 7.8