7QXV

Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica

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	2021-05-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	62.028, 69.613, 73.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.570 - 1.670
R-factor	0.235
Rwork	0.233
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j0p
RMSD bond length	0.008
RMSD bond angle	1.459
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.570	50.590	1.700
High resolution limit [Å]	1.670	4.530	1.670
Rmeas	0.415	0.082	93.925
Rpim	0.096	0.020	22.135
Total number of observations	701834	35283	32887
Number of reflections	37692	2068	1840
<I/σ(I)>	5.6	32.7	0.2
Completeness [%]	100.0	100	100
Redundancy	18.6	17.1	17.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100 mM tris-HCl 1.8 M (NH4)2SO4, 2% (w/v) PEG 400