8SW1

Puromycin-sensitive aminopeptidase with bound peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 2
Unit cell lengths	70.745, 256.562, 60.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.520 - 3.650
R-factor	0.2603
Rwork	0.257
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.438
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.840
High resolution limit [Å]	3.650	6.980	3.650
Rmerge	0.133	0.071	0.567
Rmeas	0.156	0.083	0.669
Rpim	0.079	0.042	0.346
Number of reflections	13423	2059	1876
<I/σ(I)>	6.3
Completeness [%]	99.2	98	99.7
Redundancy	3.6	3.4	3.6
CC(1/2)		0.993	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	5-8 mg/ml PSA mixed 1:1 with 15% PEG 4K, 0.1 M Tris (pH 8.5), 0.5 M sodium chloride, and 1.5% v/v dioxane