8H8P

Crystal structure of thiomorpholine-carboxylate dehydrogenase from Candida parapsilosis.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2021-10-09
Detector	MAR CCD 165 mm
Wavelength(s)	0.97895
Spacegroup name	P 21 21 21
Unit cell lengths	84.755, 92.553, 169.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.840 - 2.500
R-factor	0.2198
Rwork	0.219
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold2
RMSD bond length	0.003
RMSD bond angle	0.543
Data reduction software	XDS
Data scaling software	PHENIX (1.19.2_4158)
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.840	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.090	1.000
Number of reflections	46859	4586
<I/σ(I)>	17.02	1.69
Completeness [%]	99.7	99.96
Redundancy	5.4	5.6
CC(1/2)	0.998	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	100mM Tris-Cl, 75mM MgCl2, 300mM NaCl, 100mM Sodium pyruvate, 30% PEG 3350, 0.5mM Beta-mercaptoethanol