8RCO

Structure of Human Serum Albumin in complex with Aristolochic Acid II at 1.9 A resolution

Replaces:  7OV5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97865
Spacegroup name	P 1 21 1
Unit cell lengths	94.821, 38.671, 180.841
Unit cell angles	90.00, 104.93, 90.00

Refinement procedure

Resolution	73.370 - 1.900
R-factor	0.2324
Rwork	0.230
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.565
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	174.740	1.930
High resolution limit [Å]	1.900	1.900
Number of reflections	101166	4813
<I/σ(I)>	6
Completeness [%]	99.3
Redundancy	4.6
CC(1/2)	0.995	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	30% PEG3350, 25 mM Sodium Phosphate pH 7.0