7JHW

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 and Cesium ion at the metal coordination 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	2020-02-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.359, 58.400, 67.150
Unit cell angles	90.00, 94.31, 90.00

Refinement procedure

Resolution	36.440 - 1.650
R-factor	0.1779
Rwork	0.176
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c73
RMSD bond length	0.007
RMSD bond angle	1.442
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.423	36.413	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.106	0.067	0.404
Rmeas	0.140	0.094	0.561
Rpim	0.070	0.047	0.277
Total number of observations		10524	38827
Number of reflections	71493	2724	9770
<I/σ(I)>	6.6	10.3	2.6
Completeness [%]	84.9	98.7	79.8
Redundancy	3.8	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	50 mM Bicine-CsOH, 8% PEG 8,000, 4 mM Spermine, pH 8.0