6VPY

I33M (I3.2 mutant from CH103 Lineage)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97927
Spacegroup name	P 65
Unit cell lengths	131.605, 131.605, 104.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.650 - 2.360
R-factor	0.1872
Rwork	0.185
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qhl
RMSD bond length	0.007
RMSD bond angle	1.142
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.8.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.400
High resolution limit [Å]	2.352	6.400	2.360
Rmerge	0.126	0.041	0.974
Rmeas	0.139	0.045	1.079
Rpim	0.059	0.018	0.455
Number of reflections	42614	2210	2111
<I/σ(I)>	6
Completeness [%]	99.6	99.8	99.2
Redundancy	5.8	5.8	5.5
CC(1/2)		0.998	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.5 M ammonium sulfate, 100 mM HEPES, pH 7.23, 5% PEG400