4HJD

GCN4pLI derivative with alpha/beta/acyclic-gamma amino acid substitution pattern

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	46.920, 51.490, 31.030
Unit cell angles	90.00, 128.87, 90.00

Refinement procedure

Resolution	17.620 - 1.700
R-factor	0.2525
Rwork	0.251
R-free	0.29500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gcl
RMSD bond length	0.005
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0009)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	17.620	1.740
High resolution limit [Å]	1.700	1.700
Number of reflections	6350	477	446
<I/σ(I)>	23.38	3.76
Completeness [%]	98.3	98.8
Redundancy	3.72	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.1 M NaOAc, 8% w/v PEG4000, cryoprotected by addition of 24% PEG4000 to mother liquor, precipitant solution combined 1+1 uL with peptide stock at 10 mg/mL, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K