6IU6

Crystal structure of cytoplasmic metal binding domain with nickel ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.485
Spacegroup name	P 31
Unit cell lengths	84.744, 84.744, 97.398
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.370 - 2.900
R-factor	0.1477
Rwork	0.145
R-free	0.21130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6iu5
RMSD bond length	0.010
RMSD bond angle	1.754
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.372	42.377	3.004
High resolution limit [Å]	2.900	6.242	2.900
Rmerge	0.126	0.098	0.306
Rmeas	0.140
Rpim	0.061
Total number of observations	8962
Number of reflections	17355	1743	1768
<I/σ(I)>	7.7505	10.3266	3.4761
Completeness [%]	100.0
Redundancy	5.1	5.187	4.9949
CC(1/2)	0.992	0.990	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	21-23% PEG600, 0.1 M HEPES pH7.0 and 0.001-0.003 M zinc cloride