9CQI

CRYSTAL STRUCTURE OF GAGA-DOG HSP47(36-418) IN COMPLEX WITH ADNECTIN-44

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	94.329, 82.521, 98.324
Unit cell angles	90.00, 116.14, 90.00

Refinement procedure

Resolution	26.710 - 1.941
R-factor	0.2153
Rwork	0.214
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.268	88.268	2.097
High resolution limit [Å]	1.941	5.915	1.941
Rmerge	0.094	0.029	0.847
Rmeas	0.111	0.034	0.994
Rpim	0.059	0.018	0.516
Total number of observations	127998	6653	6670
Number of reflections	36513	1825	1827
<I/σ(I)>	9.69	30.59	1.52
Completeness [%]	93.6	99.3	66.9
Completeness (spherical) [%]	72.9	99.3	17.7
Completeness (ellipsoidal) [%]	93.6	99.3	66.9
Redundancy	3.51	3.65	3.65
CC(1/2)	0.997	0.999	0.547
Anomalous completeness (spherical)	69.8	99.5	17.3
Anomalous completeness	89.8	99.5	65.8
Anomalous redundancy	1.8	1.9	1.9
CC(ano)	-0.072	-0.234	0.047
|DANO|/σ(DANO)	0.8	0.7	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.877 Å	0.979, 0.979, 0.979
2.082 Å	0.000, 0.000, 0.000
2.409 Å	0.203, 0.203, 0.203
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	2.4 M Sodium Malonate, pH 7.0