4P1B

CRYSTAL STRUCTURE OF THE TOLUENE 4-MONOOXYGENASE HYDROXYLASE-FERREDOXIN C7S E16C C84A C85A VARIANT ELECTRON-TRANSFER COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	.97857
Spacegroup name	P 32 2 1
Unit cell lengths	128.367, 128.367, 284.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.950 - 2.050
R-factor	0.148
Rwork	0.146
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ghg
RMSD bond length	0.008
RMSD bond angle	0.859
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE: DEV_1186))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.010
High resolution limit [Å]	1.980	1.980
Number of reflections	188039
<I/σ(I)>	6.6
Completeness [%]	99.6	91.2
Redundancy	8.4	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	292	100 MM BIS-TRIS, 24% PEG 3350, 5% JEFFAMINE 200 MM AMMONIUM ACETATE, 10 MM MGCL2, PH 6.0, VAPOR DIFFUSION