1UWV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9		PROTEIN WAS CRYSTALLIZED FROM 50 MM TRIS-CL (PH 9-9.5), 10 MM NICL2, 12.5% GLYCEROL, AND 20% POLYETHYLENE GLYCOL 2000 MONOMETHYL ETHER

Crystal Properties
Matthews coefficient	Solvent content
2.1	42

Symmetry
Space Group	P 1 21 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 QUANTUM-4 2X2 ARRAY	MIRRORS	2002-02-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.9786,0.9788	ALS	5.0.2

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	50	100	0.094	18.4	7.5		29176		2.6

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	1.98	100		0.896	2.6	7.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.95	50	27660	1477	99.6	0.186	0.227	RANDOM	17.1

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]
1.09		0.51	-1.6		0.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.389
r_scangle_it	5.155
r_scbond_it	3.506
r_mcangle_it	1.737
r_angle_refined_deg	1.673
r_mcbond_it	0.938
r_angle_other_deg	0.892
r_symmetry_vdw_other	0.306
r_symmetry_vdw_refined	0.267
r_nbd_other	0.247

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.389
r_scangle_it	5.155
r_scbond_it	3.506
r_mcangle_it	1.737
r_angle_refined_deg	1.673
r_mcbond_it	0.938
r_angle_other_deg	0.892
r_symmetry_vdw_other	0.306
r_symmetry_vdw_refined	0.267
r_nbd_other	0.247
r_nbd_refined	0.213
r_xyhbond_nbd_refined	0.194
r_symmetry_hbond_refined	0.188
r_chiral_restr	0.1
r_nbtor_other	0.087
r_metal_ion_refined	0.047
r_bond_refined_d	0.019
r_gen_planes_other	0.01
r_gen_planes_refined	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