5VEG

Structure of a Short-Chain Flavodoxin Associated with a Non-Canonical PDU Bacterial Microcompartment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0004
Spacegroup name	P 21 21 21
Unit cell lengths	47.301, 95.807, 102.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.904 - 1.990
R-factor	0.2038
Rwork	0.201
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ljl
RMSD bond length	0.007
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((dev_2650: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.091	0.903
Number of reflections	32751	2263
<I/σ(I)>	16.3
Completeness [%]	100.0	100
Redundancy	12.4	10.3
CC(1/2)	0.999	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	25% PEG3350, 200 mM calcium acetate, 100 mM MES, pH 5.5, 6 mM cadmium acetate