5EOW

Crystal Structure of 6-Hydroxynicotinic Acid 3-Monooxygenase from Pseudomonas putida KT2440

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97930
Spacegroup name	P 21 21 21
Unit cell lengths	47.694, 69.469, 115.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.393 - 2.100
R-factor	0.2101
Rwork	0.206
R-free	0.25340
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.863
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.090	0.036	0.299
Rmeas	0.104	0.041	0.355
Rpim	0.052	0.019	0.187
Total number of observations	145907
Number of reflections	22666
<I/σ(I)>	4.3
Completeness [%]	97.7	95.4	97.3
Redundancy	3.4	3.6	3
CC(1/2)		0.999	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M Tris (pH 7.7-8.3), PEG 4000 (27-30%), 0.2 M magnesium chloride hexahydrate