4XQE

Crystal Structure of the Homospermidine Synthase (HSS) variant H296S 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	2013-05-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976300
Spacegroup name	P 2 21 21
Unit cell lengths	60.251, 110.102, 157.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.300
R-factor	0.1489
Rwork	0.147
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.009
RMSD bond angle	1.369
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]	90.305	110.102	1.120
High resolution limit [Å]	1.060	3.360	1.060
Rmerge		0.042	7.093
Rmeas	0.255	0.046	7.965
Rpim	0.102	0.018	3.519
Total number of observations	2710914	93659	250173
Number of reflections	448785
<I/σ(I)>	4.3	34.5	0.1
Completeness [%]	95.7	99.8	79.4
Redundancy	6	6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	Na-acetate, ammoniumacetate, PEG 10000, NDSB-201, agmatine