7JQW

The external aldimine crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-S377A in complex with cesium ion at the metal coordination site. The single beta-Q114 rotamer conformation allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring

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	2020-01-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	182.714, 58.653, 67.030
Unit cell angles	90.00, 94.98, 90.00

Refinement procedure

Resolution	39.220 - 1.700
R-factor	0.1954
Rwork	0.194
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x0c
Data reduction software	xia2 (0.6.0)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.7.02)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.012	39.222	1.840
High resolution limit [Å]	1.700	5.530	1.750
Rmerge		0.034	0.329
Rmeas	0.118	0.060	0.411
Rpim	0.068	0.033	0.238
Total number of observations		6615	27451
Number of reflections	73477	2239	10170
<I/σ(I)>	4.2	6	2.7
Completeness [%]	94.6	96	98.4
Redundancy	2.7	3	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 4 mM Spermine, pH 8.0