Experiment: 2JCP

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	VAPOR DIFFUSION, SITTING DROP	6.5		DROPLETS COMPRISING 200NL CD4425-174 (AT A CONCENTRATION OF 0.5MM) MIXED WITH 200NL WELL SOLUTION WERE DISPENSED AS SITTING DROPS AND UNDERWENT VAPOR DIFFUSION WITH A WELL SOLUTION OF 30% PEG MONOMETHYLETHER 5000, AND 200 MM (NH4)2SO4 IN 100 MM MES BUFFER PH 6.5

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		2004-05-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.3	41.05	99.5	0.06	6.4	2.6		34562

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	1.3	1.37	99.2		0.2	3.2	2.6

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	1.3	41.17	32795	1736	99.4	0.158	0.157	0.191	RANDOM	11.82

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]
-0.1		-0.1	0.03		-0.038

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.02
r_dihedral_angle_4_deg	19.975
r_dihedral_angle_3_deg	10.802
r_dihedral_angle_1_deg	6.818
r_scangle_it	3.305
r_scbond_it	2.405
r_mcangle_it	1.603
r_angle_refined_deg	1.262
r_mcbond_it	1.04
r_nbtor_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.02
r_dihedral_angle_4_deg	19.975
r_dihedral_angle_3_deg	10.802
r_dihedral_angle_1_deg	6.818
r_scangle_it	3.305
r_scbond_it	2.405
r_mcangle_it	1.603
r_angle_refined_deg	1.262
r_mcbond_it	1.04
r_nbtor_refined	0.313
r_xyhbond_nbd_refined	0.274
r_symmetry_vdw_refined	0.197
r_nbd_refined	0.196
r_symmetry_hbond_refined	0.086
r_chiral_restr	0.081
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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