5VL4

Accidental minimum contact crystal lattice formed by a redesigned protein oligomer

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	2015-03-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97920
Spacegroup name	I 21 3
Unit cell lengths	138.380, 138.380, 138.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.850 - 4.100
R-factor	0.215
Rwork	0.210
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nog
RMSD bond length	0.011
RMSD bond angle	1.240
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.850	97.850	4.200
High resolution limit [Å]	4.100	18.330	4.100
Rmerge	0.147	0.064	0.776
Rmeas	0.162	0.078	0.865
Total number of observations	21295
Number of reflections	3554	49	240
<I/σ(I)>	6.57	15.68	2.31
Completeness [%]	98.9	94.2	94.9
Redundancy	5.992	6.102	4.983
CC(1/2)	1.000	1.000	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.1M Na citrate pH 5.6, 2.5M 1,6-hexanediol, 0.01M manganese chloride