8E5W

Crystal structure of dehydroalanine Hip1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9436
Spacegroup name	P 31 2 1
Unit cell lengths	104.891, 104.891, 127.802
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.460 - 2.150
R-factor	0.1615
Rwork	0.160
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uno
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	10.000	2.190
High resolution limit [Å]	2.150	5.820	2.150
Rmerge	0.116	0.043	0.564
Total number of observations	270167
Number of reflections	44570	2403	2181
<I/σ(I)>	7.7
Completeness [%]	99.5	99.8	98.9
Redundancy	6.1	5.7	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	ammonium sulfate PEG 8000 sodium cacodylate trihydrate pH 6.5