6O1H

Tryptophan synthase Q114A mutant in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site, and 2-aminophenol quinonoid 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	2018-10-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.749, 60.720, 67.210
Unit cell angles	90.00, 94.63, 90.00

Refinement procedure

Resolution	39.310 - 1.640
R-factor	0.156
Rwork	0.154
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hpj
RMSD bond length	0.006
RMSD bond angle	1.240
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	39.308	1.730
High resolution limit [Å]	1.640	5.190	1.640
Rmerge	0.051	0.031	0.306
Rmeas	0.060	0.037	0.364
Rpim	0.031	0.019	0.195
Number of reflections	90369	2976	13033
<I/σ(I)>	11.5	18.3	2.4
Completeness [%]	99.9	99.8	99.5
Redundancy	3.5	3.6	3.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	100 mM Bicine-CsOH, pH 7.8, 5-10% PEG8000, 2 mM F9F, 0.01 mM PLP