6KGC

Crystal structure of CaDoc0917(R49D)-CaCohA2 complex at pH 5.4

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	31.220, 64.720, 100.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.753 - 1.600
R-factor	0.1618
Rwork	0.159
R-free	0.19460
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]	39.753	39.753	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.053	0.024	0.247
Rmeas	0.064	0.028	0.292
Total number of observations	168482
Number of reflections	50899	583	3797
<I/σ(I)>	15.45	31.03	5.32
Completeness [%]	97.8	99.3	98.2
Redundancy	3.31	3.674	3.423
CC(1/2)	0.998	0.999	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	crystals were obtained with 0.2 M sodium acetate, 0.1 M Tris-HCl, and 30% (w/v) PEG4000 at pH 8.0, then soaked into 0.2 M MgCl2, 0.1 M sodium acetate, and 25% (w/v) PEG 3350 at pH 5.4 for 10 minutes