4JNY

Crystal structure of PutA86-630 mutant D370A complexed with L-Tetrahydro-2-furoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	173
Detector technology	CCD
Collection date	2008-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97949
Spacegroup name	I 2 2 2
Unit cell lengths	73.330, 142.318, 146.594
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.831 - 1.900
R-factor	0.1912
Rwork	0.190
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e2r
RMSD bond length	0.007
RMSD bond angle	1.058
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.069	0.041	0.419
Number of reflections	60923
<I/σ(I)>	9.2
Completeness [%]	99.8	98	100
Redundancy	7.4	7	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	293	11 - 26 % (w/v) PEG 3350 and 0.1 M sodium citrate buffer , pH 5.7, VAPOR DIFFUSION, SITTING DROP, temperature 293K