6KGE

Crystal structure of CaDoc0917(R16D)-CaCohA2 complex at pH 5.5

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	2017-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	42.990, 76.030, 121.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.751 - 2.000
R-factor	0.1967
Rwork	0.194
R-free	0.23730
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]	35.751	35.751	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.137	0.079	0.407
Rmeas	0.160	0.093	0.476
Total number of observations	191254
Number of reflections	51345	494	3877
<I/σ(I)>	6.47	10.62	3.38
Completeness [%]	99.1	85.5	99.9
Redundancy	3.725	3.425	3.743
CC(1/2)	0.983	0.980	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	0.2 M MgCl2, 0.1 M sodium acetate, and 25% (w/v) PEG 3350 at pH 5.5