4XQC

Crystal Structure of the Homospermidine Synthase (HSS) from Blastochloris viridis in Complex with NAD and 1,3-diaminopropane.

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	2013-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976261
Spacegroup name	P 2 21 21
Unit cell lengths	60.075, 109.791, 157.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.997 - 1.270
R-factor	0.1516
Rwork	0.150
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4plp
RMSD bond length	0.010
RMSD bond angle	1.312
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]	90.038	109.791	1.300
High resolution limit [Å]	1.233	3.900	1.230
Rmerge		0.040	1.338
Rmeas	0.159	0.044	1.459
Rpim	0.060	0.017	0.572
Total number of observations	1878429	62737	184245
Number of reflections	275738
<I/σ(I)>	7.4	33.8	1
Completeness [%]	92.7	98.3	69.1
Redundancy	6.8	6.4	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	291	Na-acetate, ammonium acetate, PEG 10000, NDSB-201, 1,3-diaminopropane, 1,4-diaminobutane