2ECR

Crystal structure of the ligand-free form of the flavin reductase component (HpaC) of 4-hydroxyphenylacetate 3-monooxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-11-27
Detector	RIGAKU RAXIS V
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.455, 44.014, 74.930
Unit cell angles	90.00, 92.89, 90.00

Refinement procedure

Resolution	41.400 - 1.600
Rwork	0.181
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Selenomethionine-labeled crystal was used for phase determination and the model was used for initial target model.
RMSD bond length	0.005
RMSD bond angle	1.350
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.071	0.314
Number of reflections	35392
<I/σ(I)>	18.7	7.2
Completeness [%]	99.4	99.7
Redundancy	2.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	40% PEG 4000, 5% isopropyl alcohol, 0.1M HEPES-NaOH, 10% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K