6NQ5

human (alpha met/beta hemichrome) hemoglobin with S-nitrosation at beta-Cys93

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	2015-05-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.987
Spacegroup name	P 41 21 2
Unit cell lengths	53.287, 53.287, 193.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.370 - 1.850
R-factor	0.22778
Rwork	0.225
R-free	0.28222
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p5q
RMSD bond length	0.018
RMSD bond angle	1.900
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.370	1.880
High resolution limit [Å]	1.850	1.850
Number of reflections	23560
<I/σ(I)>	40	8
Completeness [%]	99.9
Redundancy	16.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	sodium phosphate, potassium phosphate, toluene