2UWH

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		140 MM MGCL2, 25% POLYETHYLENE GLYCOL 2000MME AND 100 MM MESA, PH 5.0

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.26

Symmetry
Space Group	P 21 21 21

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		2006-04-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

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	2.8	73.5	98	0.18	10.6	5.7		76791

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	2.8	2.95	93.7		0.64	2.5	5.4

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 1JPZ	2.8	114.71	72833	3858	97.8	0.219	0.215	0.299	RANDOM	22.7

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]
0.07			0.52		-0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.832
r_dihedral_angle_3_deg	16.581
r_dihedral_angle_4_deg	14.019
r_dihedral_angle_1_deg	5.983
r_angle_refined_deg	1.383
r_nbtor_refined	0.302
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.187
r_xyhbond_nbd_refined	0.185
r_symmetry_hbond_refined	0.167

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.832
r_dihedral_angle_3_deg	16.581
r_dihedral_angle_4_deg	14.019
r_dihedral_angle_1_deg	5.983
r_angle_refined_deg	1.383
r_nbtor_refined	0.302
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.187
r_xyhbond_nbd_refined	0.185
r_symmetry_hbond_refined	0.167
r_chiral_restr	0.084
r_bond_refined_d	0.008
r_gen_planes_refined	0.003
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded