6OP7

Structure of oxidized VIM-20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2019-03-01
Detector	RDI CMOS_8M
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	66.860, 77.860, 79.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.680 - 1.370
R-factor	0.1637
Rwork	0.163
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nq2
RMSD bond length	0.005
RMSD bond angle	0.807
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.680	1.420
High resolution limit [Å]	1.370	1.370
Number of reflections	84110	4337
<I/σ(I)>	19.2	1.4
Completeness [%]	99.9	99.9
Redundancy	9.1	6.8
CC(1/2)	0.990	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	0.17 M ammonium acetate, 0.085 M Sodium Acetate, 25.5 % (w/v) PEG 4000, and 15 % (v/v) glycerol