7DBW

PnpA1, the oxygenase component of a two-component para-nitrophenol hydroxylase from Rhodococcus imtechensis RKJ300

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2018-01-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97855
Spacegroup name	I 41 2 2
Unit cell lengths	150.007, 150.007, 321.303
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.780 - 2.500
R-factor	0.2444
Rwork	0.242
R-free	0.29130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g5e
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.113	0.616
Rmeas	0.117	0.642
Rpim	0.032	0.180
Number of reflections	63441	3097
<I/σ(I)>	13.14	3.5
Completeness [%]	100.0	100
Redundancy	13.2	12.7
CC(1/2)		0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293	0.1 M Tris (pH 7.25), 1.5 M (NH4)2SO4 and 4% v/v glycerol