5N0R

Crystal structure of OphA-DeltaC6 mutant Y66F in complex with SAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9281
Spacegroup name	I 2 2 2
Unit cell lengths	86.652, 93.355, 165.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.680 - 1.610
R-factor	0.1783
Rwork	0.178
R-free	0.19124
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n0o
RMSD bond length	0.009
RMSD bond angle	1.340
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.680	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.025	0.609
Number of reflections	84772
<I/σ(I)>	27.6
Completeness [%]	98.0	98
Redundancy	5.5
CC(1/2)	1.000	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.3-0.4 M KSCN, 1.5-1.9 M sodium malonate and 0.1 M bicine pH 9.0