6VNT

Tryptophan synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and sodium ion at the metal coordination site at 1.25 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000014
Spacegroup name	C 1 2 1
Unit cell lengths	183.022, 59.382, 67.322
Unit cell angles	90.00, 94.92, 90.00

Refinement procedure

Resolution	36.310 - 1.250
R-factor	0.154
Rwork	0.153
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hn4
RMSD bond length	0.004
RMSD bond angle	1.215
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.174	36.285	1.320
High resolution limit [Å]	1.250	3.950	1.251
Rmerge		0.043	0.707
Rmeas	0.099	0.047	0.836
Rpim	0.033	0.016	0.442
Number of reflections	187530	6325	25029
<I/σ(I)>	10.8	14.6	1
Completeness [%]	94.9	98	87
Redundancy	7.3	8.8	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	50 mM Bicine-NaOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8