5KBY

Crystal structure of dipeptidyl peptidase IV in complex with SYR-472

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	121.573, 122.165, 143.704
Unit cell angles	90.00, 114.57, 90.00

Refinement procedure

Resolution	34.570 - 2.240
R-factor	0.1764
Rwork	0.174
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g0b
RMSD bond length	0.007
RMSD bond angle	1.246
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.300
High resolution limit [Å]	2.250	5.550	2.250
Rmerge	0.083	0.031	0.541
Total number of observations	712558
Number of reflections	178650
<I/σ(I)>	9.5
Completeness [%]	98.9	99.9	88.8
Redundancy	4	4.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	22.2% PEG MME 2000, 0.1M Bicine pH 8.5