7JJQ

Human Hemoglobin in Complex with Nitrosoamphetamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	53.338, 53.338, 190.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.590 - 2.150
R-factor	0.22006
Rwork	0.216
R-free	0.28583
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p5q
RMSD bond length	0.009
RMSD bond angle	1.381
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.150	2.150
Rmerge	0.043	0.025
Number of reflections	26737	633
<I/σ(I)>	14.22
Completeness [%]	93.0
Redundancy	1.4
CC(1/2)	0.982	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6.74	298	3.2M Na/K phosphate buffer