6IEV

Crystal structure of a designed protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	124.855, 124.855, 58.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.143 - 2.250
R-factor	0.1947
Rwork	0.193
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r26
RMSD bond length	0.010
RMSD bond angle	1.539
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	124.860	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.118	0.663
Rmeas	0.120	0.675
Rpim	0.023	0.125
Number of reflections	22476	1628
<I/σ(I)>	21.8	6.9
Completeness [%]	99.8	100
Redundancy	27.5	28.9
CC(1/2)	0.999	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	0.2M Potassium sodium tartrate, 0.1M Sodium citrate pH5.6, 2.0MAmmonium sulfate