4LKO

Crystal structure of human DPP-IV in complex with BMS-744891

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	65.900, 68.300, 421.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.430 - 2.430
Rwork	0.226
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	X05-052
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.510
High resolution limit [Å]	2.420	2.420
Rmerge	0.114	0.368
Number of reflections	70295
<I/σ(I)>	16.5	3
Completeness [%]	97.3	83.9
Redundancy	5.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM Bis-Tris-Propane, pH 7.8?, 200 mM MGCL2, 15.9%(W/V) PEG 3350, 15%(V/V) Glycerol, vapor diffusion, hanging drop, temperature 293K