4LRE

Phosphopentomutase soaked with 2,3-dideoxyribose 5-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	91.504, 76.520, 107.286
Unit cell angles	90.00, 108.76, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.19557
Rwork	0.193
R-free	0.23905
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m8w
RMSD bond length	0.009
RMSD bond angle	1.239
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	79568
<I/σ(I)>	18.2	3.2
Completeness [%]	96.7	88.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	13% PEG3350, 50 mM manganese chloride, 75 mM ammonium acetate, 100 mM Bis-Tris, crystals soaked in reservoir solution + 10 mM dideoxyribose 5-phosphate for 30 minutes, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K