4L6I

Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with adenine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.459
Spacegroup name	P 1 21 1
Unit cell lengths	81.270, 82.550, 150.300
Unit cell angles	90.00, 100.61, 90.00

Refinement procedure

Resolution	30.010 - 2.100
R-factor	0.1947
Rwork	0.192
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.078
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	147.730	30.010	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.048	0.511
Total number of observations		15929	84973
Number of reflections	104402
<I/σ(I)>	8.3	11.6	1.4
Completeness [%]	91.4	96.8	100
Redundancy	4.9	4.4	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	100mM Bris-tris or Mes, 14-18% PEG3350, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K