7PFJ

20 minute Fe2+ soaked structure of SynFtn Variant E141A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	F 4 3 2
Unit cell lengths	176.670, 176.670, 176.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.531 - 1.650
R-factor	0.1513
Rwork	0.150
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ouw
RMSD bond length	0.005
RMSD bond angle	0.692
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.460	62.460	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.070	0.029	3.251
Rmeas	0.071	0.030	3.271
Rpim	0.008	0.004	0.363
Total number of observations	2536613	29325	189198
Number of reflections	32306	462	2346
<I/σ(I)>	41.8	154.7	2.1
Completeness [%]	100.0	99.9	100
Redundancy	78.5	63.5	80.6
CC(1/2)	1.000	1.000	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	289	2M NaCl