4R80

Crystal Structure of a De Novo Designed Beta Sheet Protein, Cystatin Fold, Northeast Structural Genomics Consortium (NESG) Target OR486

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-11
Detector	MAR CCD 165 mm
Wavelength(s)	0.97916
Spacegroup name	C 1 2 1
Unit cell lengths	56.139, 70.619, 41.040
Unit cell angles	90.00, 113.16, 90.00

Refinement procedure

Resolution	33.818 - 2.445
R-factor	0.222
Rwork	0.218
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.584
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.671	2.480
High resolution limit [Å]	2.445	2.440
Rmerge	0.052	0.060
Number of reflections	5311
<I/σ(I)>	33.87
Completeness [%]	93.1	42.8
Redundancy	2.3	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), 10mg/ml. Reservoir solution:0.1 M NaH2PO4, 0.1 M Na Acetate, pH 5.5, 28% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 295K