4B5D

Capitella teleta AChBP in complex with psychonicline (3-((2(S)- Azetidinyl)methoxy)-5-((1S,2R)-2-(2-hydroxyethyl)cyclopropyl)pyridine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-26
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	81.359, 114.284, 135.793
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.428 - 2.195
R-factor	0.1937
Rwork	0.191
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4afh
RMSD bond length	0.008
RMSD bond angle	1.075
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.430	2.310
High resolution limit [Å]	2.200	2.200
Rmerge	0.070	0.720
Number of reflections	63960
<I/σ(I)>	7.1	1.1
Completeness [%]	97.9	94.9
Redundancy	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1