9J9J

Nitrophenol monooxygenase RsPNPA from Rhodococcus sp. 21391

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000000
Spacegroup name	I 41 2 2
Unit cell lengths	149.561, 149.561, 322.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.270 - 2.400
R-factor	0.23006
Rwork	0.227
R-free	0.28188
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.551
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.320	2.450
High resolution limit [Å]	2.400	2.400
Rmerge	0.077	1.141
Rmeas	0.080	1.185
Rpim	0.022	0.317
Total number of observations		62127
Number of reflections	71504	4527
<I/σ(I)>	21.2	2.6
Completeness [%]	99.8
Redundancy	13.4	13.7
CC(1/2)	1.000	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.056 M NaH2PO4, 1.344 M K2HPO4