9CQG

CRYSTAL STRUCTURE OF APO C-TERMINAL HIS-TAG DOG HSP47(36-418) IN A P 1 CRYSTAL FORM

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	2021-03-18
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	87.299, 91.995, 123.580
Unit cell angles	85.23, 70.69, 83.23

Refinement procedure

Resolution	116.500 - 2.474
R-factor	0.2445
Rwork	0.243
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	116.500	116.500	2.709
High resolution limit [Å]	2.474	6.992	2.474
Rmerge	0.085	0.038	0.786
Rmeas	0.106	0.047	0.988
Rpim	0.061	0.027	0.590
Total number of observations	233970
Number of reflections	89165	5591	4158
<I/σ(I)>	7.87	18.24	1.5
Completeness [%]	90.9	98.3	59.7
Completeness (spherical) [%]	69.4
Completeness (ellipsoidal) [%]	90.9
Redundancy	2.62	2.79	2.6
CC(1/2)	0.995	0.996	0.455
Anomalous completeness (spherical)	62.1
Anomalous completeness	81.4
Anomalous redundancy	1.4
CC(ano)	-0.099
|DANO|/σ(DANO)	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.041 Å	0.828, 0.828, 0.828
2.647 Å	0.489, 0.489, 0.489
2.473 Å	-0.276, -0.276, -0.276

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	150 mM Lithium Citrate Tribasic, 21.7% (w/v) PEG 3350