3I6D

Crystal structure of PPO from bacillus subtilis with AF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-27
Detector	MAR CCD 165 mm
Wavelength(s)	0.9796
Spacegroup name	P 41 21 2
Unit cell lengths	96.175, 96.175, 299.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.920 - 2.900
R-factor	0.272
Rwork	0.272
R-free	0.29300
Structure solution method	molecular replacement combined with SAD
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.068	0.533
Number of reflections	35093
<I/σ(I)>	25.7	1.95
Completeness [%]	98.4	85.8
Redundancy	9	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	ammonium phosphate dibasic, Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	ammonium phosphate dibasic, Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K