7KH6

1.45 Angstrom resolution internal aldimine crystal structure of the beta-Q114A mutant of TryptophanSynthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	182.516, 58.931, 67.555
Unit cell angles	90.00, 94.88, 90.00

Refinement procedure

Resolution	36.810 - 1.450
R-factor	0.1605
Rwork	0.158
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c73
RMSD bond length	0.007
RMSD bond angle	1.328
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.927	36.783	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.140	0.078	0.879
Rmeas	0.167	0.090	1.039
Rpim	0.061	0.032	0.396
Total number of observations		30300	118698
Number of reflections	126467	4125	18384
<I/σ(I)>	6.1	12.3	1.7
Completeness [%]	99.9	99.2	99.9
Redundancy	6.9	7.3	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	50 mM Bicine-CsOH, 9% PEG 8,000, 4 mM Spermine