1UZR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1R2F	PDB ENTRY 1R2F

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		0.6 M AMSO4, 100MM NACT PH 5.6, 50MM NA/K TARTRATE

Crystal Properties
Matthews coefficient	Solvent content
3.4	63.3

Symmetry
Space Group	P 42 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	CCD	ADSC CCD		2003-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.2	40	99	0.091	10	4.84		77125

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	2.2	2.25	93.5		0.445	1.7

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 1R2F	2.2	111.8	73204	3870	98.9	0.177	0.175	0.202	RANDOM	28.39

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]
-0.55			-0.55		1.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.974
r_scangle_it	5.35
r_scbond_it	3.191
r_mcangle_it	1.947
r_angle_refined_deg	1.85
r_mcbond_it	1.013
r_angle_other_deg	0.973
r_symmetry_vdw_other	0.355
r_nbd_other	0.234
r_nbd_refined	0.232

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.974
r_scangle_it	5.35
r_scbond_it	3.191
r_mcangle_it	1.947
r_angle_refined_deg	1.85
r_mcbond_it	1.013
r_angle_other_deg	0.973
r_symmetry_vdw_other	0.355
r_nbd_other	0.234
r_nbd_refined	0.232
r_symmetry_hbond_refined	0.197
r_xyhbond_nbd_refined	0.166
r_symmetry_vdw_refined	0.132
r_chiral_restr	0.12
r_nbtor_other	0.094
r_metal_ion_refined	0.077
r_bond_refined_d	0.023
r_gen_planes_refined	0.01
r_gen_planes_other	0.008
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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