5BMI

Nitroxide Spin Labels in Protein GB1: T44 Mutant, Crystal Form A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-12
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	24.979, 37.507, 26.350
Unit cell angles	90.00, 108.24, 90.00

Refinement procedure

Resolution	25.025 - 2.500
R-factor	0.2358
Rwork	0.235
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 2QMT
RMSD bond length	0.003
RMSD bond angle	1.026
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.030	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.064	0.228
Number of reflections	1575
<I/σ(I)>	13.6	2.3
Completeness [%]	96.1	95.9
Redundancy	3.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M HEPES pH 7.5, 1.2 M sodium citrate