8FDK

Phenylhydroxylamine in Reaction with Human Hemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 41
Unit cell lengths	53.263, 53.263, 194.711
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.580 - 1.890
R-factor	0.21
Rwork	0.208
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p5q
RMSD bond length	0.007
RMSD bond angle	0.956
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.970	1.920
High resolution limit [Å]	1.890	1.890
Rmerge	0.050	0.275
Number of reflections	43238	4130
<I/σ(I)>	23.1
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.989	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.81	298	3.2 M sodium/potassium phosphate