7KQF

The internal aldimine form of the wild-type Tryptophan Synthase from Salmonella in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.47 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	2020-09-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.851, 58.561, 67.183
Unit cell angles	90.00, 94.62, 90.00

Refinement procedure

Resolution	39.020 - 1.470
R-factor	0.1249
Rwork	0.123
R-free	0.15940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht3
RMSD bond length	0.005
RMSD bond angle	1.251
Data reduction software	xia2 (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]	90.630	39.016	1.550
High resolution limit [Å]	1.469	4.650	1.470
Rmerge	0.056	0.033	0.178
Rmeas	0.076	0.052	0.369
Rpim	0.040	0.027	0.255
Total number of observations		14463	9698
Number of reflections	103254	3934	4894
<I/σ(I)>	9.4	16.3	2.7
Completeness [%]	86.2	99.6	28.4
Redundancy	3.4	3.7	2

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, pH 7.8