7JLL

The internal aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex with inhibitor 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site and L-Tryptophan at the enzyme 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	2020-03-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.410, 58.570, 67.190
Unit cell angles	90.00, 94.36, 90.00

Refinement procedure

Resolution	38.880 - 1.550
R-factor	0.1862
Rwork	0.185
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c73
RMSD bond length	0.008
RMSD bond angle	1.383
Data reduction software	MOSFLM (7.3.0)
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]	90.442	38.877	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.071	0.043	0.386
Rmeas	0.104	0.068	0.624
Rpim	0.060	0.039	0.387
Total number of observations		10183	24028
Number of reflections	98374	3318	11201
<I/σ(I)>	5.9	14.1	1.2
Completeness [%]	96.4	99.2	75.7
Redundancy	2.9	3.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 4 mM Spermine, pH 7.8