1UWT

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		11-14% PEG 4K, 0.1 M NA ACETATE, 0.2 M AMMONIUM ACETATE. CRYO - 25% ETHYLENE GLYCOL, 10-13 MG/ML PROTEIN, pH 4.60

Crystal Properties
Matthews coefficient	Solvent content
3.4	63.5

Symmetry
Space Group	P 31 2 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	TOROIDAL MIRROR	2003-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.95	40	100	0.064	17.2	7.13		113580

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	1.95	2.02	100		0.415	4.48	7.06

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 1UWQ	1.95	141.42	104713	5527	96.9	0.203	0.201	0.239	RANDOM	36.21

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]
-2.11	-1.05		-2.11		3.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.962
r_scangle_it	3.339
r_scbond_it	2.242
r_angle_refined_deg	1.442
r_mcangle_it	1.384
r_mcbond_it	0.763
r_nbd_refined	0.2
r_symmetry_vdw_refined	0.164
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.125

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.962
r_scangle_it	3.339
r_scbond_it	2.242
r_angle_refined_deg	1.442
r_mcangle_it	1.384
r_mcbond_it	0.763
r_nbd_refined	0.2
r_symmetry_vdw_refined	0.164
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.125
r_chiral_restr	0.106
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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