9CQJ

CRYSTAL STRUCTURE OF GAGA-DOG HSP47(36-418) IN COMPLEX WITH ADNECTIN-53

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	2023-03-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	86.812, 129.057, 78.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.220 - 2.075
R-factor	0.2489
Rwork	0.248
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.000
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]	78.216	78.216	2.189
High resolution limit [Å]	2.075	6.034	2.075
Rmerge	0.079	0.042	1.225
Rmeas	0.086	0.045	1.325
Rpim	0.034	0.018	0.501
Total number of observations	302494	15158	15776
Number of reflections	46990	2350	2350
<I/σ(I)>	11.12	29.19	1.45
Completeness [%]	93.4	98.7	53.2
Completeness (spherical) [%]	87.2	98.7	29.9
Completeness (ellipsoidal) [%]	93.4	98.7	53.2
Redundancy	6.44	6.45	6.71
CC(1/2)	0.998	0.998	0.620
Anomalous completeness (spherical)	86.6	99.9	29.1
Anomalous completeness	93.1	99.9	52.3
Anomalous redundancy	3.4	3.7	3.5
CC(ano)	-0.303	-0.315	-0.038
|DANO|/σ(DANO)	0.7	0.5	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.085 Å	1.000, 1.000, 1.000
2.075 Å	0.000, 0.000, 0.000
2.220 Å	0.000, 0.000, 0.000
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	7.5	292	100 mM HEPES, pH 7.5, 25% (w/v) PEG 3350, 200 mM Lithium Sulfate