3O3L

Structure of the PTP-like phytase from Selenomonas ruminantium in complex with myo-inositol (1,3,4,5)tetrakisphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1.11587
Spacegroup name	P 1 21 1
Unit cell lengths	46.130, 136.950, 79.910
Unit cell angles	90.00, 102.95, 90.00

Refinement procedure

Resolution	51.400 - 1.850
R-factor	0.166
Rwork	0.163
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.554
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.947	77.850	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.118	0.037	0.753
Total number of observations		14936	53141
Number of reflections	77167
<I/σ(I)>	9.5	25	1.9
Completeness [%]	94.1	99.9	89.3
Redundancy	4.9	5.6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	298	10% P8K, 200 mM NaCl, 50 mM Na-acetate (pH 4.8), VAPOR DIFFUSION, SITTING DROP, temperature 298K