Experiment: 1UYL

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.7	54

Symmetry
Space Group	I 2 2 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		2002-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.4	30	94.2	0.087	13.73	2		57228

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	1.42	1.45	82.2		0.517	1.5	1

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 1YER	1.4	65.94	51156	2725	94.1	0.2	0.199	0.227	RANDOM	17.86

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]
-0.19			1.17		-0.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.117
r_dihedral_angle_1_deg	4.889
r_scangle_it	4.562
r_scbond_it	2.845
r_mcangle_it	2.019
r_angle_refined_deg	1.794
r_nbtor_other	1.142
r_mcbond_it	1.094
r_angle_other_deg	0.881
r_symmetry_hbond_refined	0.575

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.117
r_dihedral_angle_1_deg	4.889
r_scangle_it	4.562
r_scbond_it	2.845
r_mcangle_it	2.019
r_angle_refined_deg	1.794
r_nbtor_other	1.142
r_mcbond_it	1.094
r_angle_other_deg	0.881
r_symmetry_hbond_refined	0.575
r_symmetry_vdw_refined	0.362
r_symmetry_vdw_other	0.342
r_nbd_refined	0.311
r_nbd_other	0.269
r_xyhbond_nbd_refined	0.204
r_chiral_restr	0.111
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.001
r_dihedral_angle_2_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