9CQE

CRYSTAL STRUCTURE OF APO C-TERMINAL HIS-TAG DOG HSP47(36-418) IN A P 1 21 1 CRYSTAL FORM

This is a non-PDB format compatible entry.

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	2019-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	140.180, 75.310, 163.870
Unit cell angles	90.00, 110.80, 90.00

Refinement procedure

Resolution	45.850 - 3.177
R-factor	0.2645
Rwork	0.263
R-free	0.28820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	153.193	153.193	3.448
High resolution limit [Å]	3.177	9.646	3.177
Rmerge	0.176	0.056	0.902
Rmeas	0.210	0.067	1.063
Rpim	0.112	0.037	0.559
Total number of observations	133794	6068	6966
Number of reflections	39821	1990	1991
<I/σ(I)>	4.98	14.076	1.426
Completeness [%]	92.6
Completeness (spherical) [%]	73.1	1.0	0.2
Completeness (ellipsoidal) [%]	92.6	1.0	0.6
Redundancy	3.39	3.12	3.51
CC(1/2)	0.992	0.994	0.499
Anomalous completeness (spherical)	66.9	0.8	0.2
Anomalous completeness	92.6	0.8	0.5
Anomalous redundancy	1.8	1.8	1.8
CC(ano)	-0.177	-0.460	-0.029
|DANO|/σ(DANO)	0.8	0.5	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	8.5	277	90 mM TRIS-HCL, pH 8.5, 22.5% (W/V) PEG 3350, 200 mM NON-DETERGENT SULFOBETAINE 221