4TVB

Crystal Structure of the Homospermidine Synthase (HSS) from Blastochloris viridis in Complex with NAD, Putrescine and sym-Homospermidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-06
Detector	PSI PILATUS 6M
Wavelength(s)	1.239530
Spacegroup name	P 2 21 21
Unit cell lengths	59.510, 109.254, 157.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.988 - 1.689
R-factor	0.1802
Rwork	0.179
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.717	109.254	1.780
High resolution limit [Å]	1.689	5.340	1.689
Rmerge		0.065	2.112
Rmeas	0.262	0.068	2.228
Rpim	0.072	0.019	0.691
Total number of observations	1454896	48553	141189
Number of reflections	113442
<I/σ(I)>	8.6	30.6	0.9
Completeness [%]	98.1	99.8	87.1
Redundancy	12.8	12.2	9.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	291	Na-acetate, ammoniumacetate, PEG 10000, NDSB-201, 1,3-diaminopropane