7BWV

Crystal structure of S. thermophilus NFeoB E67A bound to GDP.AlF4-

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-09-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	48.699, 73.614, 156.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.630 - 2.350
R-factor	0.1951
Rwork	0.193
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ss8
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.700	48.700	2.410
High resolution limit [Å]	2.350	10.500	2.350
Rmerge	0.113	0.027	0.840
Rmeas	0.118	0.028	0.876
Rpim	0.032	0.009	0.242
Total number of observations	328219	3136	22045
Number of reflections	24365	333	1731
<I/σ(I)>	20.2	57.3	3.4
Completeness [%]	99.9	98.8	98.4
Redundancy	13.5	9.4	12.7
CC(1/2)	0.999	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	7mg/ml protein with equal volume of 100mM Tris-8.0, 50mM Ammonium chloride, 30% PEG 6000