7KMC

The internal aldimine crystal structure of the beta-K167T 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	2020-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	182.620, 59.230, 67.150
Unit cell angles	90.00, 94.52, 90.00

Refinement procedure

Resolution	39.100 - 1.500
R-factor	0.1555
Rwork	0.153
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k0b
RMSD bond length	0.007
RMSD bond angle	1.396
Data reduction software	iMOSFLM (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]	91.026	39.098	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.133	0.061	0.873
Rmeas	0.155	0.072	1.008
Rpim	0.067	0.030	0.441
Total number of observations		18178	82511
Number of reflections	111333	3588	16220
<I/σ(I)>	5.4	9.2	2.2
Completeness [%]	97.4	95.7	97.8
Redundancy	5.1	5.1	5.1

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, pH 7.6