6L9D

X-ray structure of synthetic GB1 domain with mutations K10(DVA), T11S

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	2019-07-24
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	43.569, 43.569, 48.158
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.298 - 1.730
R-factor	0.2202
Rwork	0.219
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmt
RMSD bond length	0.007
RMSD bond angle	0.856
Data reduction software	HKL-3000
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]	37.730	37.730	1.760
High resolution limit [Å]	1.730	8.990	1.730
Rmerge	0.045	0.028	0.333
Rmeas	0.046	0.030	0.350
Rpim	0.011	0.008	0.103
Total number of observations	93326	648	3221
Number of reflections	5814	57	296
<I/σ(I)>	39.5	67.1	5.5
Completeness [%]	99.7	99.6	95.1
Redundancy	16.1	11.4	10.9
CC(1/2)	1.000	0.999	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1M Sodium Cacodylate (pH 6), 20% PEG 4000