6CNE

Selenomethionine variant (V29SeM) of protein GB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	27.844, 36.430, 48.963
Unit cell angles	90.00, 99.27, 90.00

Refinement procedure

Resolution	25.740 - 1.200
R-factor	0.1697
Rwork	0.169
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.010
RMSD bond angle	1.195
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.740	1.243
High resolution limit [Å]	1.200	1.200
Rmerge	0.052	0.471
Rmeas	0.074	0.667
Rpim	0.052	0.471
Number of reflections	29585	2844
<I/σ(I)>	16.85	5.61
Completeness [%]	96.7	94.28
Redundancy	2	2
CC(1/2)	0.992	0.429

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	283.15	47% MPD 20% IPA 25 mM sodium acetate pH 4.9 20 mg/ml protein in 25 mM sodium acetate buffer pH 5.5 Non-reducing conditions (no TCEP)