8RPH

JanthE from Janthinobacterium sp. HH01,ketobutyryl-ThDP

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-13
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.68879
Spacegroup name	C 1 2 1
Unit cell lengths	173.326, 118.189, 201.166
Unit cell angles	90.00, 97.06, 90.00

Refinement procedure

Resolution	99.820 - 2.960
R-factor	0.2081
Rwork	0.206
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.539
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.820	3.014
High resolution limit [Å]	2.960	2.960
Rmeas	0.144	1.030
Number of reflections	79335	4130
<I/σ(I)>	11.3	2.1
Completeness [%]	94.5
Redundancy	7	7.3
CC(1/2)	0.996	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Bis-Tris, Tris, Ammonium acetate, PEG 10000, Magnesium chloride, Thiamine diphosphate