5MRH

Crystal structure of the Vps10p domain of human sortilin/NTS3 in complex with Triazolone 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	162.395, 78.230, 111.796
Unit cell angles	90.00, 127.20, 90.00

Refinement procedure

Resolution	40.133 - 2.500
R-factor	0.2121
Rwork	0.211
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f6k
RMSD bond length	0.004
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_2614: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.900	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.956
Number of reflections	38075
<I/σ(I)>	11.4	1.2
Completeness [%]	98.7	98.9
Redundancy	3.4	3.6
CC(1/2)	0.998	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	292	0.1M HEPES-Tris pH=7.3 0.4 M Sodium malonate 22 % (w/V) PEG 3350 8 (V/V) glycerol