9GCB

DUF4198 protein from Ideonella sakaiensis with Ni bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	43.532, 47.468, 49.452
Unit cell angles	81.42, 81.50, 83.60

Refinement procedure

Resolution	48.460 - 1.440
Rwork	0.130
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.751
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.77))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.460	48.460	1.470
High resolution limit [Å]	1.440	7.890	1.440
Rmerge	0.033	0.017	0.157
Rmeas	0.046	0.025	0.221
Rpim	0.033	0.017	0.157
Number of reflections	44708	424	140
<I/σ(I)>	18.2	34.8	1.9
Completeness [%]	64.1	99.5	4.1
Redundancy	3.3	3.7	1.2
CC(1/2)	0.998	0.999	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Na malonate, HEPES, Jeffamine D2001