6UIZ

Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 41 2 2
Unit cell lengths	57.750, 57.750, 184.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.370 - 1.850
R-factor	0.1863
Rwork	0.184
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcb
RMSD bond length	0.017
RMSD bond angle	2.994
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.370	37.340	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.223	0.064	1.396
Rmeas	0.234	0.068	1.461
Rpim	0.070	0.022	0.425
Number of reflections	13859	155	827
<I/σ(I)>	10.1	24.7	2.3
Completeness [%]	99.9	98.5	100
Redundancy	10.9	9.2	11.3
CC(1/2)	0.996	0.997	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	26 mg/mL, 2.0 M ammonium sulfate, 0.1 M sodium acetate pH 4