8DOV

Crystal structure of the Shr Hemoglobin Interacting Domain 2 (HID2) in complex with Hemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	216.760, 116.450, 70.880
Unit cell angles	90.00, 96.90, 90.00

Refinement procedure

Resolution	62.430 - 2.100
R-factor	0.2174
Rwork	0.215
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6DKQ 1IRD
RMSD bond length	0.008
RMSD bond angle	0.860
Data reduction software	XDS (BUILT=20170615)
Data scaling software	XSCALE
Phasing software	PHASER (2.7.17)
Refinement software	BUSTER (2.10.4 (20-OCT-2021))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.430	62.430	2.150
High resolution limit [Å]	2.100	9.380	2.100
Rmerge	0.043	0.029	0.765
Rmeas	0.052	0.035	0.913
Total number of observations	320616
Number of reflections	98797	1127	7028
<I/σ(I)>	13.38	33.55	1.59
Completeness [%]	96.8	93.8	92.8
Redundancy	3.245	3.441	3.287
CC(1/2)	0.998	0.998	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	11% PEG-6000, 100mM sodium acetate, 240mM lithium chloride