6YLZ

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

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	2020-02-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968620
Spacegroup name	P 31 2 1
Unit cell lengths	63.776, 63.776, 124.727
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.232 - 1.558
Rwork	0.171
R-free	0.20220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g76
RMSD bond length	0.013
RMSD bond angle	1.721
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20191211)
Data scaling software	XDS (VERSION Mar 15, 2019 BUILT=20191211)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.233	1.585
High resolution limit [Å]	1.558	1.558
Rmerge	0.130
Rmeas	0.134
Rpim	0.030	0.803
Number of reflections	41877	2040
<I/σ(I)>	13.6	0.9
Completeness [%]	98.0	98
Redundancy	19.7	11.91
CC(1/2)	0.999	0.444

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