4P2S

Alanine Scanning Mutagenesis Identifies an Asparagine-Arginine-Lysine Triad Essential to Assembly of the Shell of the Pdu Microcompartment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.9797
Spacegroup name	C 1 2 1
Unit cell lengths	183.156, 105.402, 67.269
Unit cell angles	90.00, 94.84, 90.00

Refinement procedure

Resolution	67.030 - 1.940
R-factor	0.1944
Rwork	0.194
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ngk
RMSD bond length	0.010
RMSD bond angle	1.160
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	BUSTER-TNT (BUSTER 2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	2.010
High resolution limit [Å]	1.940	4.180	1.940
Rmerge	0.077	0.053	0.523
Total number of observations	372311
Number of reflections	89887
<I/σ(I)>	7.7
Completeness [%]	96.4	92.4	97.2
Redundancy	4.1	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	2.2 M ammonium sulfate and 0.2 M potassium formate. Crystals took about 3-7 days to develop