8ZKV

Crystal structure of mutant catalytic domains of threonine deaminase in complex with PLP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	147.567, 83.808, 143.245
Unit cell angles	90.00, 112.51, 90.00

Refinement procedure

Resolution	40.380 - 2.560
R-factor	0.1853
Rwork	0.183
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tdj
RMSD bond length	0.006
RMSD bond angle	0.713
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.380	2.640
High resolution limit [Å]	2.560	2.560
Rmerge	0.138	0.902
Rmeas	0.150	0.978
Rpim	0.058	0.374
Number of reflections	52178	5170
<I/σ(I)>	9.9
Completeness [%]	99.8	99.6
Redundancy	6.7
CC(1/2)	0.996	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	1.5 M (NH4)2SO4 and 0.1 M Tris pH 8.5