6DZO

Crystal structure of Salmonella typhimurium Tryptophan Synthase mutant beta-Q114A with 2-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)ethyl dihydrogen phosphate (F9F) at the alpha-site, Cesium ion at the metal coordination site, and (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine at the 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	2017-02-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	181.349, 58.380, 67.300
Unit cell angles	90.00, 94.89, 90.00

Refinement procedure

Resolution	29.190 - 1.640
R-factor	0.1734
Rwork	0.172
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpx
RMSD bond length	0.007
RMSD bond angle	1.465
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.730
High resolution limit [Å]	1.640	1.640
Rmerge	0.036	0.131
Rmeas	0.048	0.172
Rpim	0.027	0.110
Number of reflections	80656	11260
<I/σ(I)>	16.1	6.2
Completeness [%]	94.1	90.2
Redundancy	3.6	3.6
CC(1/2)	0.998	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	297	50mM Bicine-CsOH pH 7.8, 50mM Cesium chloride, 9% PEG 8,000, 2mM spermine