6YMH

X-ray structure of the K72I, Y129F, R133L, H199A quadruple mutant of PNP-oxidase from E. coli in complex with PLP

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96828
Spacegroup name	P 61
Unit cell lengths	54.164, 54.164, 271.968
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.907 - 2.417
Rwork	0.190
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g76
RMSD bond length	0.014
RMSD bond angle	1.784
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20190315)
Data scaling software	XDS (VERSION Mar 15, 2019 BUILT=20190315)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.907	2.459
High resolution limit [Å]	2.417	2.417
Rmeas	0.217
Rpim	0.048	0.875
Number of reflections	17206	898
<I/σ(I)>	11.9	0.9
Completeness [%]	100.0	100
Redundancy	20.1	17.2
CC(1/2)	0.999	0.392

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM KPHO pH 7,5, 5 mM 2-mercaptoethanol, 150 mM NaCl