6Q09

Crystal structure of iron-bound Hemerythrin HHE cation binding domain-containing protein: Rv2633c homolog from Mycobacterium kansasii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-25
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	52.490, 52.490, 104.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.458 - 1.750
R-factor	0.1875
Rwork	0.183
R-free	0.22450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Apo structure PDB entry 6pie
RMSD bond length	0.009
RMSD bond angle	0.927
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_3500))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.458	45.458	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.045	0.036	0.621
Rmeas	0.047	0.039	0.652
Total number of observations	186546
Number of reflections	17427	237	1235
<I/σ(I)>	26.56	48.55	3.66
Completeness [%]	99.9	96.3	99.6
Redundancy	10.704	7.43	10.972
CC(1/2)	0.999	0.998	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Optimization screen around condition MCSG1-H6, well G8: 3.64M sodium formate, 100mM Sodium acetate / HCl pH 4.89: MykaA.20209.a.B11.PB00104 at 22mg/ml, iron-containing red protein: harvest after 15h: cryo: direct: tray 310977 a7: puck ydb7-1