7M7C

Crystal Structure of Hip1 (Rv2224c) mutant - T466A/S228DHA (dehydroalanine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	104.750, 104.750, 128.309
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.358 - 2.300
R-factor	0.2144
Rwork	0.213
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uno
RMSD bond length	0.009
RMSD bond angle	1.097
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.291	4.950	2.300
Rmerge	0.250	0.150
Rmeas	0.260	0.156
Rpim	0.095	0.042	0.812
Number of reflections	37080	3920	3626
<I/σ(I)>	2.9
Completeness [%]	99.9	99.9	99.8
Redundancy	12.6	13.9	6.1
CC(1/2)		0.992	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	30% (W/V) PEG3350, 0.1 M Sodium Acetate pH 5.6, 0.2 M (NH4)2SO4, 10% (V/V) glycerol