6C8V

X-ray structure of PqqE from Methylobacterium extorquens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.280
Spacegroup name	P 31 2 1
Unit cell lengths	97.570, 97.570, 86.417
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.750 - 3.200
R-factor	0.207
Rwork	0.205
R-free	0.24200
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.620
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.200	8.670	3.200
Rmerge	0.227	0.055	0.968
Rmeas		0.061	1.078
Rpim		0.025	0.458
Number of reflections	15267	762	786
<I/σ(I)>	4.1
Completeness [%]	99.8	99.2	100
Redundancy	5.3	5.3	5.1
CC(1/2)		0.997	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.2 M magnesium formate, 20% polyethylene glycol 3,350