4XR4

Crystal Structure of the Homospermidine Synthase (HSS) from Blastochloris viridis in Complex with NAD and Agmatine

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	2012-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.239530
Spacegroup name	P 2 21 21
Unit cell lengths	54.857, 108.555, 161.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.998 - 1.626
R-factor	0.1381
Rwork	0.136
R-free	0.17110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.020
RMSD bond angle	1.337
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]	90.063	161.323	1.710
High resolution limit [Å]	1.626	5.140	1.630
Rmerge		0.032	0.745
Rmeas	0.097	0.035	0.834
Rpim	0.038	0.014	0.364
Total number of observations	759636	25489	74969
Number of reflections	119777
<I/σ(I)>	14.1	42.4	2
Completeness [%]	98.2	99.8	88.2
Redundancy	6.3	6.1	4.8

Crystallization Conditions

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