Experiment: 1UUH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5		HANGING-DROP PROTEIN 13 MG/ML; WELL BUFFER 12% PEG 3350, 50MM NACL, 10% GLYCEROL, pH 5.50

Crystal Properties
Matthews coefficient	Solvent content
2.3	40

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		2002-05-15	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	2.2	23.31	99.8	0.076	7.2989	3.82		17476

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	2.32	99.6		0.18	3.16	3.53

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	OTHER	THROUGHOUT	2.2	57.73	16553	881	99.8	0.186	0.249	RANDOM	17.45

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]
-0.28			0.47		-0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.415
r_scangle_it	4.485
r_scbond_it	2.854
r_angle_refined_deg	1.956
r_mcangle_it	1.769
r_angle_other_deg	1.004
r_mcbond_it	0.982
r_symmetry_vdw_other	0.273
r_nbd_other	0.263
r_nbd_refined	0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	8.415
r_scangle_it	4.485
r_scbond_it	2.854
r_angle_refined_deg	1.956
r_mcangle_it	1.769
r_angle_other_deg	1.004
r_mcbond_it	0.982
r_symmetry_vdw_other	0.273
r_nbd_other	0.263
r_nbd_refined	0.24
r_symmetry_vdw_refined	0.233
r_xyhbond_nbd_refined	0.216
r_symmetry_hbond_refined	0.176
r_chiral_restr	0.138
r_nbtor_other	0.098
r_bond_refined_d	0.02
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
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_refined
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