6CHE

Selenomethionine mutant (A34Sem) of protein GB1 examined by X-ray diffraction

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	2017-08-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	22.965, 37.048, 28.719
Unit cell angles	90.00, 110.16, 90.00

Refinement procedure

Resolution	26.959 - 1.100
R-factor	0.1309
Rwork	0.129
R-free	0.14710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.007
RMSD bond angle	0.938
Data reduction software	XDS
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.960	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.029	0.054
Rmeas	0.041	0.077
Rpim	0.029	0.054
Number of reflections	18407	1792
<I/σ(I)>	11.55
Completeness [%]	99.8	98.79
Redundancy	2	2
CC(1/2)	0.998	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.9	283.15	49% MPD 20% IPA 25 mM sodium acetate pH 4.9 20 mg/ml protein in 25 mM sodium acetate buffer pH 5.5 and 2 mM TCEP