9AZK

Macrocyclic inhibitors targeting the prime site of the fibrinolytic serine protease plasmin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	74.851, 128.875, 79.081
Unit cell angles	90.00, 108.06, 90.00

Refinement procedure

Resolution	47.760 - 2.100
R-factor	0.2379
Rwork	0.237
R-free	0.25490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ugd
RMSD bond length	0.013
RMSD bond angle	1.650
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.760	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.221	1.599
Rmeas	0.240	1.742
Rpim	0.093	0.682
Number of reflections	82977	8220
<I/σ(I)>	7.4	1.5
Completeness [%]	99.8	99.77
Redundancy	6.5
CC(1/2)	0.990	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris-HCl, 0.2 M ammonium phosphate monobasic