2QPZ

Naphthalene 1,2-dioxygenase Rieske ferredoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934000
Spacegroup name	P 61
Unit cell lengths	65.230, 65.230, 49.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.250 - 1.850
R-factor	0.157
Rwork	0.154
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fqt
RMSD bond length	0.025
RMSD bond angle	2.372
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.500	56.800	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.063	0.058	0.249
Total number of observations		6029	11116
Number of reflections	10291
<I/σ(I)>	8	10.7	2.9
Completeness [%]	99.6	99.8	97.5
Redundancy	14.2	17.2	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	282	36-38% PEG8000, 100 mM MES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 282K