2JCB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		3.8MM FOLINATE, 3.8MM ATP, 30MM MAGNESIUM CHLORIDE, 25% POLYETHYLENE GLYCOL 3350, 100 MM BIS-TRIS (PH 5.5)

Crystal Properties
Matthews coefficient	Solvent content
2.19	44

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	100	CCD	ADSC CCD		2004-09-05	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	1.6	20	95.5	0.04	13.1	2.5		49797

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	1.6	1.69	94.3		0.34	2.9	2

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 1YDM	1.6	18.69	47297	2491	100	0.192	0.189	0.238	RANDOM	33.68

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]
		0.01			-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.81
r_dihedral_angle_4_deg	18.805
r_dihedral_angle_3_deg	15.423
r_dihedral_angle_1_deg	5.89
r_scangle_it	3.56
r_scbond_it	2.467
r_angle_refined_deg	1.628
r_mcangle_it	1.569
r_mcbond_it	1.092
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.81
r_dihedral_angle_4_deg	18.805
r_dihedral_angle_3_deg	15.423
r_dihedral_angle_1_deg	5.89
r_scangle_it	3.56
r_scbond_it	2.467
r_angle_refined_deg	1.628
r_mcangle_it	1.569
r_mcbond_it	1.092
r_nbtor_refined	0.301
r_nbd_refined	0.211
r_symmetry_vdw_refined	0.178
r_xyhbond_nbd_refined	0.156
r_symmetry_hbond_refined	0.155
r_chiral_restr	0.108
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
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