4OS6

Crystal structure of urokinase-type plasminogen activator (uPA) complexed with bicyclic peptide UK604 (bicyclic 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	52.350, 53.705, 84.659
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.350 - 1.750
R-factor	0.17057
Rwork	0.170
R-free	0.18566
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.265
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASES
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.350	45.350	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.063	0.031	0.361
Number of reflections	24699
<I/σ(I)>	13.3	27.1	4
Completeness [%]	100.0	99.3	99.8
Redundancy	4.4	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	21% PEG4000, 15% glycerol, 0.17 M ammonium sulfate, 0.1 M sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K