1VM9

The X-ray Structure of the cys84ala cys85ala double mutant of the [2Fe-2S] Ferredoxin subunit of Toluene-4-Monooxygenase from Pseudomonas Mendocina KR1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 32-ID
Synchrotron site	APS
Beamline	32-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2004-02-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.97924
Spacegroup name	C 2 2 21
Unit cell lengths	44.510, 52.400, 83.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.925 - 1.480
R-factor	0.15586
Rwork	0.155
R-free	0.17590
Structure solution method	SAD
RMSD bond length	0.020
RMSD bond angle	2.427
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.06)
Refinement software	REFMAC (refmac_5.1.24)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.480	3.190	1.480
Rmerge	0.055	0.045	0.277
Total number of observations		1777	1621
Number of reflections	16626
<I/σ(I)>	32.5	7.75	7.75
Completeness [%]	99.9	99.8	99.8
Redundancy	13.6	11.8	11.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	10 MG/ML PROTEIN, 0.100M MES-ACETATE, 0.16M MAGNESIUM CHLORIDE, 24 PERCENT W/V MEPEG 5000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6	293	10 MG/ML PROTEIN, 0.100M MES-ACETATE, 0.16M MAGNESIUM CHLORIDE, 24 PERCENT W/V MEPEG 5000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K