8GSJ

APC-Asef tripeptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2020-01-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	60.400, 66.480, 84.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.220 - 2.100
R-factor	0.2013
Rwork	0.199
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iza
RMSD bond length	0.008
RMSD bond angle	1.142
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.220	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	20548	1652
<I/σ(I)>	21.9
Completeness [%]	99.9
Redundancy	12.9
CC(1/2)	1.000	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2M Ammonium sulfate, 0.1M Tris pH 8.0, 25% w/v PEG 4000