1XQD

Crystal structure of P450NOR complexed with 3-pyridinealdehyde adenine dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL40B2
Synchrotron site	SPring-8
Beamline	BL40B2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-02
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	43.296, 56.121, 163.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.540 - 1.800
R-factor	0.206
Rwork	0.206
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ehe
RMSD bond length	0.005
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.033	0.071
Number of reflections	36884
<I/σ(I)>	31	18.8
Completeness [%]	97.7	100
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	278	PEG 8000, sodium acetate, sodium cacodylate, pH 7.50, VAPOR DIFFUSION, SITTING DROP, temperature 278K