Experiment: 2JCQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1UUH	PDB ENTRY 1UUH

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		CO-CRYSTALS OF THE CD44/HA8 COMPLEX WERE PREPARED AFTER ADDITION OF HA8 (2MM FINAL CONCENTRATION) TO THE 0.5MM PROTEIN SOLUTION FOLLOWED BY MIXING 1:1 WITH WELL SOLUTIONS CONTAINING 25% (W/V) PEG 3350 AND 100MM NACL IN 100MM HEPES BUFFERED AT EITHER PH 7.0 OR PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.12	42

Symmetry
Space Group	P 1 21 1

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 CCD		2004-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.25	23.42	92.7	0.07	6.75	5.44		36225

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.25	1.32	56.2		0.42	1.77	2.65

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1UUH	1.25	41.03	36568	1945	98.4	0.132	0.13	0.156	RANDOM	7.6

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]
0.04		-0.26	-0.15		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.887
r_dihedral_angle_4_deg	18.856
r_dihedral_angle_3_deg	11.841
r_dihedral_angle_1_deg	7.169
r_scangle_it	4.064
r_scbond_it	3.2
r_mcangle_it	2.129
r_angle_refined_deg	1.774
r_mcbond_it	1.718
r_angle_other_deg	0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.887
r_dihedral_angle_4_deg	18.856
r_dihedral_angle_3_deg	11.841
r_dihedral_angle_1_deg	7.169
r_scangle_it	4.064
r_scbond_it	3.2
r_mcangle_it	2.129
r_angle_refined_deg	1.774
r_mcbond_it	1.718
r_angle_other_deg	0.86
r_symmetry_vdw_refined	0.25
r_symmetry_vdw_other	0.25
r_nbd_refined	0.237
r_nbd_other	0.195
r_nbtor_refined	0.186
r_xyhbond_nbd_refined	0.18
r_symmetry_hbond_refined	0.154
r_chiral_restr	0.101
r_nbtor_other	0.085
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded