7WLF

Crystal structure of the HSA Fe complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	179.502, 38.165, 95.777
Unit cell angles	90.00, 105.08, 90.00

Refinement procedure

Resolution	36.990 - 2.400
R-factor	0.2127
Rwork	0.209
R-free	0.28180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5giy
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.063	0.044	0.368
Rmeas	0.075	0.054	0.446
Rpim	0.041	0.030	0.248
Total number of observations	81431
Number of reflections	24780	1282	1199
<I/σ(I)>	6.8
Completeness [%]	98.3	94.4	98.3
Redundancy	3.3	3.1	2.9
CC(1/2)		0.995	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	32% PEG3350, 50 mM pottasium phosphate buffer