6GWN

Crystal Structure of Stabilized Active Plasminogen Activator Inhibitor-1 (PAI-1-W175F) in Complex with Two Inhibitory Nanobodies (VHH-2g-42, VHH-2w-64)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976251
Spacegroup name	P 1 21 1
Unit cell lengths	45.483, 71.424, 96.598
Unit cell angles	90.00, 100.53, 90.00

Refinement procedure

Resolution	94.970 - 2.030
R-factor	0.2103
Rwork	0.208
R-free	0.24990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q02 5ja8 5ja9
RMSD bond length	0.007
RMSD bond angle	1.060
Data reduction software	XDS (Jun 1, 2017 BUILT=20170923)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.970	94.970	2.070
High resolution limit [Å]	1.960	6.210	1.960
Rmerge	0.059	0.043	0.783
Rmeas	0.069	0.051	0.921
Rpim	0.036	0.027	0.479
Number of reflections	42665	1409	6100
<I/σ(I)>	11.2
Completeness [%]	98.3	97.6	96.5
Redundancy	3.7	3.3	3.6
CC(1/2)	0.998	0.995	0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.1 M Bis-Tris, 10 % w/v PEG 3350