4XRG

Crystal Structure of the Homospermidine Synthase (HSS) variant H296S from Blastochloris viridis in Complex with NAD, Putrescine 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	2013-05-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976300
Spacegroup name	P 2 21 21
Unit cell lengths	60.035, 110.233, 157.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.999 - 1.300
R-factor	0.1621
Rwork	0.160
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.009
RMSD bond angle	1.258
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]	90.306	110.233	1.120
High resolution limit [Å]	1.060	3.350	1.060
Rmerge		0.053	4.517
Rmeas	0.201	0.058	5.519
Rpim	0.088	0.023	3.107
Total number of observations	1950210	94572	132198
Number of reflections	440552
<I/σ(I)>	3.7	27.6	0.2
Completeness [%]	93.7	99.9	72.5
Redundancy	4.4	6	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	Na-acetate, ammonium acetate, PEG 10000, NDSB-201, agmatine, soaked with putrescine prior flash cooling