6M8P

Human ERAP1 bound to phosphinic pseudotripeptide inhibitor DG013

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 2 21 21
Unit cell lengths	125.790, 548.684, 589.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 3.310
R-factor	0.2859
Rwork	0.285
R-free	0.29520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yd0
RMSD bond length	0.003
RMSD bond angle	0.605
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.110	50.110	3.370
High resolution limit [Å]	2.989	16.370	3.310
Rmerge	1.396	0.194	5.545
Rmeas	1.543	0.211	6.127
Rpim	0.645	0.083	2.569
Number of reflections	809932	5300	29452
<I/σ(I)>	1.3	8.2	0.3
Completeness [%]	99.1	96.5	99.9
Redundancy	10.8	11.3	10.8
CC(1/2)	0.940	0.992	0.139

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	1.3M Ammonium sulfate, 100mM MES