7RUJ

E. coli cysteine desulfurase SufS N99A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-09
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	125.229, 125.229, 137.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.250 - 2.500
R-factor	0.1939
Rwork	0.193
R-free	0.21860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	pdbid 6mr2
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.120	27.120	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.167	0.068	0.700
Rmeas	0.180	0.076	0.776
Rpim	0.065	0.032	0.325
Total number of observations	274231	4766	22071
Number of reflections	37839	886	4110
<I/σ(I)>	8.3	14.1	2
Completeness [%]	98.5	94.5	96.3
Redundancy	7.2	5.4	5.4
CC(1/2)	0.988	0.987	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	4-4.5M NaCl, 100 mM MES