6KGF

Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 8.2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	41.650, 75.970, 120.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.165 - 2.300
R-factor	0.2054
Rwork	0.201
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ohz
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.165	47.165	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.112	0.071	0.489
Rmeas	0.134	0.084	0.582
Total number of observations	105812
Number of reflections	32350	359	2417
<I/σ(I)>	7.31	16.1	2.54
Completeness [%]	98.7	99.4	99.7
Redundancy	3.271	3.446	3.396
CC(1/2)	0.990	0.989	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	crystals were obtained with 0.2 M MgCl2, 0.1 M sodium acetate, and 25% (w/v) PEG 3350 at pH 5.5, and soaked into 0.2 M sodium acetate, 0.1 M Tris-HCl, and 30% (w/v) PEG 4000 at pH 8.2 for 10 minutes.