4TTJ

Crystal structure of double mutant E. Coli purine nucleoside phosphorylase with 6 FMC molecules

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-12
Detector	MAR CCD 165 mm
Wavelength(s)	0.95373
Spacegroup name	P 61 2 2
Unit cell lengths	120.696, 120.696, 239.538
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.140 - 1.874
R-factor	0.1575
Rwork	0.157
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k9s
RMSD bond length	0.007
RMSD bond angle	1.138
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.140		1.930
High resolution limit [Å]	1.820	5.430	1.820
Rmerge	0.352	0.263	1.076
Rmeas	0.363	0.272	1.109
Total number of observations	1745809
Number of reflections	93755	3971	14191
<I/σ(I)>	7.61	12.9	2.6
Completeness [%]	98.9	99.5	94.1
Redundancy	18.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	50 mM citric buffer, 32 % ammonium sulphate