Experiment: 2JCR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2JCQ	PDB ENTRY 2JCQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		CO-CRYSTALS OF THE CD44/HA8 COMPLEX WERE PREPARED AFTER ADDITION OF HA8 (2MM FINAL CONCENTRATION) TO THE 0.5 MM PROTEIN SOLUTION FOLLOWED BY MIXING 1:1 WITH WELL SOLUTIONS CONTAINING 25% (W/V) PEG 3350 AND 100MM NACL IN 100MM HEPES BUFFERED AT 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	BRUKER	MIRRORS	2005-07-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR

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	2	28.6	92.3	0.11	10.4	2.5		9641

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	2	2.05	67.5		0.24	3.6	1.5

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 2JCQ	2	28.61	8114	407	88.5	0.179	0.175	0.254	RANDOM	9.88

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]
-0.97		-0.88	0.78		-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.989
r_dihedral_angle_4_deg	16.704
r_dihedral_angle_3_deg	14.059
r_dihedral_angle_1_deg	6.667
r_sphericity_free	3.04
r_scangle_it	2.161
r_scbond_it	1.382
r_angle_refined_deg	1.28
r_sphericity_bonded	0.923
r_angle_other_deg	0.855

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.989
r_dihedral_angle_4_deg	16.704
r_dihedral_angle_3_deg	14.059
r_dihedral_angle_1_deg	6.667
r_sphericity_free	3.04
r_scangle_it	2.161
r_scbond_it	1.382
r_angle_refined_deg	1.28
r_sphericity_bonded	0.923
r_angle_other_deg	0.855
r_mcangle_it	0.755
r_rigid_bond_restr	0.711
r_mcbond_it	0.559
r_symmetry_vdw_other	0.255
r_nbd_refined	0.196
r_nbd_other	0.195
r_symmetry_vdw_refined	0.191
r_symmetry_hbond_refined	0.184
r_nbtor_refined	0.172
r_mcbond_other	0.164
r_xyhbond_nbd_refined	0.161
r_nbtor_other	0.081
r_chiral_restr	0.071
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other