2V6S

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.6		1.4M AMMONIUM SULFATE, 1M LITHIUM SULFATE, 2 MM 7,8-DIHYDROBIOPTERIN, pH 7.6

Crystal Properties
Matthews coefficient	Solvent content
3.44	64

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU IMAGE PLATE	OSMIC CONFOCAL OPTICS	2006-08-18	M	SINGLE WAVELENGTH

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

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	2.22	19.69	98.6	0.05	11.1	6.4		17850

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 1DCP	2.22	19.69	16948	924	100	0.18	0.178	0.218	RANDOM	20.85

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]
0.03			0.03		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.926
r_dihedral_angle_4_deg	18.817
r_dihedral_angle_3_deg	14.954
r_dihedral_angle_1_deg	5.59
r_scangle_it	2.733
r_scbond_it	1.628
r_angle_refined_deg	1.136
r_mcangle_it	0.96
r_mcbond_it	0.501
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.926
r_dihedral_angle_4_deg	18.817
r_dihedral_angle_3_deg	14.954
r_dihedral_angle_1_deg	5.59
r_scangle_it	2.733
r_scbond_it	1.628
r_angle_refined_deg	1.136
r_mcangle_it	0.96
r_mcbond_it	0.501
r_nbtor_refined	0.299
r_nbd_refined	0.191
r_symmetry_hbond_refined	0.166
r_symmetry_vdw_refined	0.148
r_xyhbond_nbd_refined	0.131
r_chiral_restr	0.082
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
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