9EV4

Pyruvate:quinone oxidoreductase (PQO) from Corynebacterium glutamicum CS176

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	I 2 2 2
Unit cell lengths	68.740, 120.022, 157.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.330 - 1.474
R-factor	0.1647
Rwork	0.163
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9ev3
RMSD bond length	0.011
RMSD bond angle	0.960
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]	62.973	62.973	1.667
High resolution limit [Å]	1.474	4.840	1.474
Rmerge	0.105	0.073	1.058
Rmeas	0.109	0.076	1.108
Rpim	0.029	0.021	0.325
Total number of observations	917357	45269	37608
Number of reflections	66301	3315	3315
<I/σ(I)>	12.92	31.07	2.29
Completeness [%]	94.7	99.8	78.2
Completeness (spherical) [%]	60.6	99.8	9.9
Completeness (ellipsoidal) [%]	94.7	99.8	78.2
Redundancy	13.84	13.66	11.34
CC(1/2)	0.997	0.995	0.793
Anomalous completeness (spherical)	59.7	99.8	9.3
Anomalous completeness	94.6	99.8	76.7
Anomalous redundancy	7.2	7.6	5.9
CC(ano)	-0.016	0.047	-0.010
|DANO|/σ(DANO)	0.7	0.7	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.843 Å	1.000, 1.000, 1.000
1.861 Å	0.000, 0.000, 0.000
1.473 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	6.5	291	25 % (w/v) PEG 4000, 8 % (v/v) isopropanol, 0.1 M sodium acetate