4TTA

Crystal structure of double mutant E. Coli purine nucleoside phosphorylase with 2 FMC molecules

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97977
Spacegroup name	P 21 21 21
Unit cell lengths	62.686, 123.862, 188.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.000
R-factor	0.1519
Rwork	0.151
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k9s
RMSD bond length	0.007
RMSD bond angle	1.116
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]	48.000		2.110
High resolution limit [Å]	1.990	5.940	1.990
Rmerge	0.142	0.050	0.533
Rmeas	0.148	0.053	0.556
Total number of observations	1280788
Number of reflections	100218	4117	15562
<I/σ(I)>	16.49	38.6	5.5
Completeness [%]	99.0	99.6	96.2
Redundancy	12.8

Crystallization Conditions

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