6XE3

Salmonella typhimurium Tryptophan Synthase beta-S377A mutant in complex with inhibitor F9 at the enzyme alpha-site, cesium ion at the metal coordination site and carbanion III E(C3) 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	2019-04-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.517, 59.427, 67.063
Unit cell angles	90.00, 94.64, 90.00

Refinement procedure

Resolution	38.950 - 1.550
R-factor	0.1771
Rwork	0.174
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpj
RMSD bond length	0.006
RMSD bond angle	1.369
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]	90.461	38.953	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.036	0.163
Rmeas	0.078	0.070	0.260
Rpim	0.039	0.035	0.154
Total number of observations	375144	13682	29292
Number of reflections	97942	3393	10887
<I/σ(I)>	10.8	18.5	3.7
Completeness [%]	95.0	99.8	73
Redundancy	3.8	4	2.7

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