6IU9

Crystal structure of cytoplasmic metal binding domain with iron 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	2017-10-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.740
Spacegroup name	P 31
Unit cell lengths	85.321, 85.321, 97.573
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.660 - 3.000
R-factor	0.1947
Rwork	0.192
R-free	0.26490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6iu5
RMSD bond length	0.006
RMSD bond angle	1.463
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.661	42.665	3.107
High resolution limit [Å]	3.000	6.457	3.000
Rmerge	0.210	0.117	3.315
Rmeas	0.234
Rpim	0.103
Total number of observations	81761
Number of reflections	15910	1583	1585
<I/σ(I)>	5.9655	9.5701	1.6638
Completeness [%]	100.0
Redundancy	5.139	5.2003	4.9565
CC(1/2)	0.985	0.984	0.099

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