4XQ9

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-05-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	P 2 21 21
Unit cell lengths	60.057, 110.675, 157.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.989 - 1.600
R-factor	0.1635
Rwork	0.161
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.008
RMSD bond angle	1.149
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]	90.552	47.753	1.590
High resolution limit [Å]	1.510	4.770	1.510
Rmerge		0.058	5.201
Rmeas	0.247	0.063	7.132
Rpim	0.099	0.024	4.844
Total number of observations	737330	37447	8678
Number of reflections	133537
<I/σ(I)>	6	19.9	0.1
Completeness [%]	80.9	99.8	21.1
Redundancy	5.5	6.7	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	291	Na-acetate, ammonium acetate, PEG 10000, NDSB-201, 1,5-diaminopentane