5XTF

Crystal structure of the cis-dihydrodiol naphthalene dehydrogenase NahB from Pseudomonas sp. MC1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97960
Spacegroup name	P 2 21 21
Unit cell lengths	63.162, 69.695, 117.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.963 - 2.095
R-factor	0.2063
Rwork	0.204
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y93
RMSD bond length	0.009
RMSD bond angle	0.967
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.140
High resolution limit [Å]	2.095	5.700	2.100
Rmerge	0.107	0.078	0.304
Rmeas	0.115	0.082	0.355
Rpim	0.040	0.025	0.175
Number of reflections	29534
<I/σ(I)>	6.5
Completeness [%]	94.5	97.9	73.9
Redundancy	6.1	9.5	3
CC(1/2)		0.996	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	Tris-Cl, CaCl2, PEG6000