7EMM

Crystal structure of IrCp* immobilized apo-R52H-rHLFr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.05
Spacegroup name	F 4 3 2
Unit cell lengths	182.064, 182.064, 182.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.768 - 1.250
Rwork	0.175
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dat
RMSD bond length	0.020
RMSD bond angle	2.193
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.557	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.166
Rmeas	0.168
Rpim	0.020
Number of reflections	71449	3467
<I/σ(I)>	2.5
Completeness [%]	100.0
Redundancy	73.1
CC(1/2)	1.000	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium sulfate (0.5-1.0M), Cadmium sulfate(12-20mM)