7BFZ

X-ray structure of human prostate-specific membrane antigen(PSMA) in complex with a inhibitor Glu-490

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-01
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	I 2 2 2
Unit cell lengths	101.540, 130.103, 158.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.960 - 1.730
R-factor	0.1636
Rwork	0.163
R-free	0.18330
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3bi1
RMSD bond length	0.017
RMSD bond angle	1.712
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.730	1.730
Number of reflections	109170	17360
<I/σ(I)>	14.43	1.99
Completeness [%]	99.6	98.9
Redundancy	4.5	4.2
CC(1/2)	0.999	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	34% (v/v) pentaerythritol propoxylate PO/OH 5/4 1 % (w/v) PEG 3350 100 mM Tris-HCl, pH 8.0