6RAR

Pmar-Lig_PreS3-Mn

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.991872
Spacegroup name	P 1 21 1
Unit cell lengths	67.304, 103.315, 68.543
Unit cell angles	90.00, 90.79, 90.00

Refinement procedure

Resolution	24.291 - 1.785
R-factor	0.2341
Rwork	0.233
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rau
RMSD bond length	0.018
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.000	1.980
High resolution limit [Å]	1.785	1.785
Rmerge	0.096	0.560
Rpim	0.084	0.425
Number of reflections	57936	2897
<I/σ(I)>	3.1	2.4
Completeness [%]	88.6	59.7
Redundancy	3.1
CC(1/2)	0.993	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	17-18% PEG 8K, 100 mM ammonium sulfate, 100 mM Bis-Tris pH 5.5.