6KGD

Crystal structure of CaDoc0917(R49D)-CaCohA2 complex at pH 8.0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	31.110, 62.500, 100.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.119 - 1.650
R-factor	0.1545
Rwork	0.152
R-free	0.18810
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]	39.119	39.119	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.125	0.097	0.196
Rmeas	0.147	0.117	0.251
Total number of observations	156729
Number of reflections	44604	232	3185
<I/σ(I)>	7.9	8.99	3.9
Completeness [%]	98.1	45.7	95.1
Redundancy	3.514	3.026	2.251
CC(1/2)	0.978	0.970	0.914

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.2 M sodium acetate, 0.1 M Tris-HCl, and 30% (w/v) PEG4000 at pH 8.0