4HA6

Crystal structure of pyridoxine 4-oxidase - pyridoxamine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	62.489, 79.169, 135.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.702 - 2.095
R-factor	0.1882
Rwork	0.186
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t37
RMSD bond length	0.008
RMSD bond angle	1.237
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4 ((MOLREP))
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.095	2.140	2.100
Rmerge	0.132	0.538	0.132
Number of reflections	38074
<I/σ(I)>	9.8	5.7	9.8
Completeness [%]	94.9	98.5	94.9
Redundancy	6.4	6.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Hepes Na-salt(pH 7.5) 0.1M, 2-propanol 10%,PEG 4000 24%, VAPOR DIFFUSION, SITTING DROP, temperature 277K