5LOQ

Structure of coproheme bound HemQ from Listeria monocytogenes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.953721
Spacegroup name	P 1 21 1
Unit cell lengths	77.687, 129.369, 77.916
Unit cell angles	90.00, 105.52, 90.00

Refinement procedure

Resolution	49.004 - 1.690
R-factor	0.184
Rwork	0.184
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wws
RMSD bond length	0.011
RMSD bond angle	1.121
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (dev_2443)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.004	1.751
High resolution limit [Å]	1.690	1.690
Rmerge	0.189	1.748
Number of reflections	162948
<I/σ(I)>	2.93	0.39
Completeness [%]	98.0	98
Redundancy	2.9	2.9
CC(1/2)	0.960	0.174

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295.15	0.1 M BICINE pH 9.0, 10% w/v PEG 6000