7KQ9

The aminoacrylate form of the beta-Q114A mutant Tryptophan Synthase at 1.50 Angstrom resolution with 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	2020-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	182.622, 59.920, 67.416
Unit cell angles	90.00, 94.87, 90.00

Refinement procedure

Resolution	39.280 - 1.500
R-factor	0.1796
Rwork	0.178
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vfd
RMSD bond length	0.008
RMSD bond angle	1.537
Data reduction software	xia2
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]	90.982	39.245	1.580
High resolution limit [Å]	1.499	4.740	1.500
Rmerge	0.069	0.051	0.478
Rmeas	0.080	0.059	0.559
Rpim	0.031	0.023	0.220
Total number of observations		24506	103928
Number of reflections	114154	3713	16430
<I/σ(I)>	10.1	26.4	2.3
Completeness [%]	98.4	97.4	97.6
Redundancy	6.6	6.6	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	298	50 mM Bicine-CsOH, 10% PEG 8,000, 4 mM Spermine, pH 7.6