6QZZ

full length OphA V404E in complex with SAH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 2
Unit cell lengths	164.002, 91.723, 85.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.050 - 1.850
R-factor	0.20731
Rwork	0.206
R-free	0.22462
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n0o
RMSD bond length	0.007
RMSD bond angle	1.393
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.100	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.044	0.766
Number of reflections	110277	5363
<I/σ(I)>	16.9	2
Completeness [%]	100.0	98.4
Redundancy	7.2	7.3
CC(1/2)	1.000	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.3-0.4 M KSCN, 0.1 M Bicine pH 9, 1.8-2.3 M Sodium malonate