5XTG

Crystal structure of the cis-dihydrodiol naphthalene dehydrogenase NahB from Pseudomonas sp. MC1 in the presence of NAD+ and 2,3-dihydroxybiphenyl

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	2017-03-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97960
Spacegroup name	P 42 21 2
Unit cell lengths	70.082, 70.082, 119.181
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.206 - 2.318
R-factor	0.1767
Rwork	0.174
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y93
RMSD bond length	0.012
RMSD bond angle	1.333
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.153	0.060	1.027
Rmeas	0.156	0.061	1.059
Rpim	0.033	0.014	0.249
Total number of observations	305059
Number of reflections	13507
<I/σ(I)>	11
Completeness [%]	97.7	95.5	60.4
Redundancy	22.6	17.3	15.3
CC(1/2)		0.999	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	ammonium citrate tribasic, PEG3350