5BKM

Crystal Structure of Hip1 (Rv2224c) mutant - 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)	0.9794
Spacegroup name	P 31 2 1
Unit cell lengths	104.444, 104.444, 127.477
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.226 - 2.703
R-factor	0.2034
Rwork	0.200
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uno
RMSD bond length	0.009
RMSD bond angle	1.133
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	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.303	0.160
Rmeas	0.314	0.166
Rpim	0.100	0.045	0.594
Total number of observations	296617
Number of reflections	22515	2378	2201
<I/σ(I)>	2.6
Completeness [%]	99.9	99.6	99.7
Redundancy	13.2	13.8	10.6
CC(1/2)		0.991	0.580

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