4XQG

Crystal Structure of the Homospermidine Synthase (HSS) variant E237Q from Blastochloris viridis in Complex with NAD.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.03322
Spacegroup name	P 2 21 21
Unit cell lengths	59.809, 109.250, 157.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.997 - 1.417
R-factor	0.1303
Rwork	0.129
R-free	0.16110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.009
RMSD bond angle	1.363
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]	89.794	109.250	1.490
High resolution limit [Å]	1.417	4.480	1.417
Rmerge		0.038	0.886
Rmeas	0.103	0.042	0.976
Rpim	0.039	0.016	0.398
Total number of observations	1246679	42181	133514
Number of reflections	189622
<I/σ(I)>	10.9	36.3	1.6
Completeness [%]	96.9	99	85.5
Redundancy	6.6	6.4	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	Na-acetate, ammoniumacetate, PEG 10000, NDSB-201, agmatine, 1,4-diaminobutane