4E4S

Crystal structure of Pika GITRL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0750
Spacegroup name	P 1 21 1
Unit cell lengths	49.371, 164.588, 54.103
Unit cell angles	90.00, 117.16, 90.00

Refinement procedure

Resolution	46.203 - 1.950
R-factor	0.1483
Rwork	0.147
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.094
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.094	0.046	0.755
Number of reflections	55662
<I/σ(I)>	8.9
Completeness [%]	100.0	99.9	100
Redundancy	7.5	7.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol; Reservoir (0.2 M Calcium Chloride, 0.1 M HEPES:NaOH pH 7.5, 30% (w/v) PEG 4000); Cryoprotection (30% glycerol), Sitting Drop Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP