4L5C

Methylthioadenosine phosphorylase from Schistosoma mansoni in complex with adenine in space group P212121

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	102.580, 135.710, 145.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.219 - 2.075
R-factor	0.1926
Rwork	0.191
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lji
RMSD bond length	0.003
RMSD bond angle	0.683
Data reduction software	xia2
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.219	59.219	2.130
High resolution limit [Å]	2.075	9.280	2.075
Rmerge		0.041	0.695
Total number of observations		10016	65934
Number of reflections	122620
<I/σ(I)>	9.8	13.4	1.1
Completeness [%]	99.8	99.1	99.6
Redundancy	7.2	6.6	7.3

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