9EV3

Corynebacterium glutamicum pyruvate:quinone oxidoreductase (PQO) purified from bacteria grown in acetate minimal medium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.8856
Spacegroup name	I 2 2 2
Unit cell lengths	68.044, 119.072, 155.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.670 - 1.219
R-factor	0.1766
Rwork	0.176
R-free	0.19220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eya
RMSD bond length	0.013
RMSD bond angle	1.200
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.652	77.652	1.322
High resolution limit [Å]	1.219	3.666	1.219
Rmerge	0.121	0.077	2.122
Rmeas	0.126	0.080	2.210
Rpim	0.036	0.023	0.616
Total number of observations	1763362	86994	91606
Number of reflections	144969	7248	7248
<I/σ(I)>	10.77	27.47	1.67
Completeness [%]	94.1	99.9	59.7
Completeness (spherical) [%]	77.6	99.9	18.2
Completeness (ellipsoidal) [%]	94.1	99.9	59.7
Redundancy	12.16	12	12.64
CC(1/2)	0.997	0.996	0.694
Anomalous completeness (spherical)	77.2	99.9	17.8
Anomalous completeness	94.0	99.9	59.2
Anomalous redundancy	6.3	6.5	6.5
CC(ano)	-0.198	-0.228	-0.014
|DANO|/σ(DANO)	0.6	0.6	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.289 Å	1.000, 1.000, 1.000
1.409 Å	0.000, 0.000, 0.000
1.228 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	22 % (w/v) PEG 4000, 0.2 M (NH4)2SO4, 0.1 M sodium acetate