4TTI

Crystal structure of double mutant E. Coli purine nucleoside phosphorylase with 4 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)	0.97977
Spacegroup name	P 21 21 21
Unit cell lengths	61.933, 124.174, 189.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.700 - 1.890
R-factor	0.1688
Rwork	0.167
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k9s
RMSD bond length	0.007
RMSD bond angle	1.168
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]	47.800		2.000
High resolution limit [Å]	1.890	5.640	1.890
Rmerge	0.169	0.034	1.212
Rmeas	0.184	0.037	1.368
Total number of observations	757830
Number of reflections	116237	4779	17364
<I/σ(I)>	10.89	43.3	1.2
Completeness [%]	98.7	99.7	92.3
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	50 mM citric buffer, 34 % ammonium sulphate