6L9B

X-ray structure of synthetic GB1 domain with mutations K10(DVA), T11A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2018-05-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	43.771, 43.771, 48.099
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.907 - 1.950
R-factor	0.209
Rwork	0.206
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.007
RMSD bond angle	0.831
Data reduction software	HKL-2000
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.910	37.910	2.000
High resolution limit [Å]	1.948	8.490	1.950
Rmerge	0.094	0.040	0.361
Rmeas	0.099	0.043	0.386
Rpim	0.032	0.015	0.131
Total number of observations		498	1480
Number of reflections	3909	67	208
<I/σ(I)>	14.6	26.6	3.8
Completeness [%]	94.9	98.6	65.4
Redundancy	9.9	7.4	7.1
CC(1/2)	0.998	0.999	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.2M CaCl2, 0.1M sodium acetate (pH 4.6), 30% Isopropanol