1NR4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		RANTES

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	285	0.16M ammonium sulfate, 0.08M Sodium acetate, 20% PEG 4000, 15% glycerol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 285K

Crystal Properties
Matthews coefficient	Solvent content
2.52	50.8

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	IMAGE PLATE	MARRESEARCH	Mirrors	2002-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	1.72	23	92.8	0.063	0.053	12	7	70685	65586

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)
	1.72	1.78	81.5		0.241	0.26	5.1	3	5781

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	RANTES	1.72	24.92	65586	62269	3316	92.79	0.2378	0.20115	0.19917	0.23896	RANDOM	31.584

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]
-0.02	-0.71	2.03	0.13	-0.6	0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.15
r_scangle_it	6.334
r_scbond_it	3.947
r_mcangle_it	2.479
r_angle_refined_deg	2.18
r_mcbond_it	1.386
r_angle_other_deg	0.95
r_symmetry_vdw_refined	0.499
r_symmetry_hbond_refined	0.488
r_symmetry_vdw_other	0.375

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.15
r_scangle_it	6.334
r_scbond_it	3.947
r_mcangle_it	2.479
r_angle_refined_deg	2.18
r_mcbond_it	1.386
r_angle_other_deg	0.95
r_symmetry_vdw_refined	0.499
r_symmetry_hbond_refined	0.488
r_symmetry_vdw_other	0.375
r_xyhbond_nbd_refined	0.288
r_nbd_other	0.252
r_nbd_refined	0.239
r_chiral_restr	0.131
r_nbtor_other	0.09
r_bond_refined_d	0.023
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4205
Nucleic Acid Atoms
Solvent Atoms	647
Heterogen Atoms	30