Experiment: 2ARJ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5.1	299	20% PEG 3,000, 0.1M Sodium Acetate, pH 5.1, VAPOR DIFFUSION, temperature 299K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 83.344	α = 90
b = 107.135	β = 90
c = 131.522	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 210	Direct coupling	2004-01-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	0.97960	ALS	8.3.1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.88	49.629	99.1	0.154	0.154	10.8	4.3	27040	26797		-3	66.237

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.884	3	95.7		0.69	0.69	1775		2532

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB Entry: 1ACY for YTS 105.18 Fab, PDB Entry: 1BQH for CD8 component	2.88	49	26749	25403	1346	98.37	0.22326	0.22326	0.22041	0.27709	RANDOM	41.869

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
2.6			-2.91		0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.963
r_dihedral_angle_3_deg	20.978
r_dihedral_angle_4_deg	16.768
r_dihedral_angle_1_deg	7.765
r_scangle_it	5.85
r_scbond_it	4.148
r_mcangle_it	2
r_angle_refined_deg	1.684
r_mcbond_it	1.351
r_nbtor_refined	0.315

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.963
r_dihedral_angle_3_deg	20.978
r_dihedral_angle_4_deg	16.768
r_dihedral_angle_1_deg	7.765
r_scangle_it	5.85
r_scbond_it	4.148
r_mcangle_it	2
r_angle_refined_deg	1.684
r_mcbond_it	1.351
r_nbtor_refined	0.315
r_nbd_refined	0.239
r_symmetry_hbond_refined	0.237
r_symmetry_vdw_refined	0.231
r_xyhbond_nbd_refined	0.139
r_chiral_restr	0.115
r_bond_refined_d	0.017
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8322
Nucleic Acid Atoms
Solvent Atoms	12
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.