7B2E

quadruple mutant of oxalyl-CoA decarboxylase from Methylorubrum extorquens with bound TPP and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	161.094, 180.337, 202.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.940 - 2.800
R-factor	0.2022
Rwork	0.202
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ayg
RMSD bond length	0.002
RMSD bond angle	0.559
Data reduction software	XDS (BUILT=20200417)
Data scaling software	pointless (1.12.1)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.941	29.941	2.950
High resolution limit [Å]	2.800	8.860	2.800
Rmerge		0.068	0.829
Rmeas	0.277	0.072	0.860
Rpim	0.074	0.021	0.227
Number of reflections	144506	4772	20824
<I/σ(I)>	10.1	7.5	0.8
Completeness [%]	99.8	97.4	99.4
Redundancy	13.6	12	14
CC(1/2)	0.997		0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	288.15	reservoir: 25% w/v pentaerythriol propoxylate (17/8 PO/OH), 100 mM Tris pH 8.5, 50 mM Magnesium chloride condition: 10% w/v pentaerythriol propoxylate (17/8 PO/OH), 40 mM Tris pH 8.5, 30 mM Magnesium chloride, 4 mg/mL Protein, 10 mM HEPES-KOH pH 7.8, 30 mM NaCl, 2 mM TPP, 1 mM CoA