9EV6

Corynebacterium glutamicum pyruvate:quinone oxidoreductase (PQO), C-terminal truncated construct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	P 1 21 1
Unit cell lengths	100.554, 98.481, 110.515
Unit cell angles	90.00, 90.84, 90.00

Refinement procedure

Resolution	37.460 - 1.891
R-factor	0.1698
Rwork	0.168
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9ev5
RMSD bond length	0.008
RMSD bond angle	0.930
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]	110.499	110.499	2.017
High resolution limit [Å]	1.891	5.633	1.891
Rmerge	0.135	0.066	1.241
Rmeas	0.146	0.071	1.338
Rpim	0.056	0.028	0.498
Total number of observations	910211	44159	47885
Number of reflections	133666	6683	6683
<I/σ(I)>	7.26	16.53	1.6
Completeness [%]	95.4	99.9	66.7
Completeness (spherical) [%]	77.7	99.9	22.2
Completeness (ellipsoidal) [%]	95.4	99.9	66.7
Redundancy	6.81	6.61	7.17
CC(1/2)	0.995	0.995	0.604
Anomalous completeness (spherical)	77.6	99.6	22.3
Anomalous completeness	95.2	99.6	66.9
Anomalous redundancy	3.5	3.5	3.6
CC(ano)	-0.233	-0.115	-0.016
|DANO|/σ(DANO)	0.6	0.4	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.881 Å	1.000, 1.000, 1.000
1.907 Å	0.000, 0.000, 0.000
2.323 Å	-0.024, -0.024, -0.024
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	35 % methylpentanediol (MPD)