8W7V

Udif-E164A-E168A soaking in Fe2+ solution for 50 minutes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	F 4 3 2
Unit cell lengths	180.082, 180.082, 180.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.657 - 2.805
R-factor	0.2073
Rwork	0.201
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.306
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.179	0.053	0.838
Rmeas	0.181	0.054	0.849
Rpim	0.030	0.010	0.136
Total number of observations	238365
Number of reflections	6581	399	313
<I/σ(I)>	3.1
Completeness [%]	100.0	100	100
Redundancy	36.2	27.7	38.1
CC(1/2)	0.996	0.999	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	Bicine, MgCl2