2FER

P450CAM from Pseudomonas putida reconstituted with manganic protoporphyrin IX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	90
Detector technology	CCD
Collection date	2005-07-23
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	63.320, 63.820, 105.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.590 - 1.700
R-factor	0.181
Rwork	0.179
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fe6
RMSD bond length	0.012
RMSD bond angle	1.427
Data scaling software	XSCALE
Phasing software	CNS
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.000	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.071	0.366
Number of reflections	47213
<I/σ(I)>	12.83	3.89
Completeness [%]	95.9	91.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	7.5 MG/ML P450, 25 MM POTASSIUM PHOSPHATE, 250 MM KCL, 50 MM TRIS, 13.5-15% PEG 8000, 50 MM DTE, pH 7.40, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	7.5 MG/ML P450, 25 MM POTASSIUM PHOSPHATE, 250 MM KCL, 50 MM TRIS, 13.5-15% PEG 8000, 50 MM DTE, pH 7.40, VAPOR DIFFUSION, SITTING DROP, temperature 277K