6D0V

Tryptophan synthase Q114A mutant in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta 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	2017-11-26
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	183.730, 60.880, 67.320
Unit cell angles	90.00, 94.87, 90.00

Refinement procedure

Resolution	37.320 - 1.640
R-factor	0.1318
Rwork	0.130
R-free	0.17500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cll
RMSD bond length	0.009
RMSD bond angle	1.516
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.6.02)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.533	37.290	1.730
High resolution limit [Å]	1.640	5.190	1.640
Rmerge		0.036	0.213
Rmeas	0.079	0.057	0.296
Rpim	0.041	0.030	0.152
Total number of observations	292658	10505	39739
Number of reflections	81464	2886	10972
<I/σ(I)>	10.5	18.6	3.8
Completeness [%]	90.0	97.3	83.6
Redundancy	3.6	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM bicine-CsOH, 8-10% PEG8000, 2-6 mM spermine, 1 mM DTT