6X0C

Tryptophan Synthase mutant beta-Q114A in complex with Cesium ion at the metal coordination site and aminoacrylate and benzimidazole at the enzyme beta 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	2018-03-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979200
Spacegroup name	C 1 2 1
Unit cell lengths	183.133, 59.336, 67.419
Unit cell angles	90.00, 95.11, 90.00

Refinement procedure

Resolution	39.390 - 1.450
R-factor	0.1656
Rwork	0.164
R-free	0.20200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vfd
RMSD bond length	0.009
RMSD bond angle	1.570
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]	40.000	39.391	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge	0.104	0.077	1.103
Rmeas	0.111	0.082	1.173
Rpim	0.030	0.022	0.323
Total number of observations		53693	240545
Number of reflections	127033	4171	18507
<I/σ(I)>	13.7	34.1	3.8
Completeness [%]	100.0	99.8	99.9
Redundancy	13.3	12.9	13
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	50 mM Bicine-CsOH, 10% PEG 8,000, 2 mM Spermine, pH 7.8