Experiment: 2Y5A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1AC4	PDB ENTRY 1AC4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				CRYSTAL WAS SOAKED IN: 125 MM ACETIC ACID / BTP PH 4.5, 25% MPD.

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.34

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 QUANTUM 210		2009-04-30	M	SINGLE WAVELENGTH

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

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	1.25	30	99.2	0.03	42.3	3.7		113329

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	1.25	1.29	97.5		0.18	4.5	3

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 1AC4	1.25	25.18	107546	5672	99.2	0.15026	0.14952	0.16388	RANDOM	16.922

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]
0.21			-0.6		0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.722
r_dihedral_angle_4_deg	25.362
r_dihedral_angle_3_deg	11.444
r_dihedral_angle_1_deg	5.569
r_scangle_it	2.719
r_scbond_it	1.82
r_mcangle_it	1.33
r_angle_refined_deg	1.104
r_mcbond_it	0.774
r_rigid_bond_restr	0.739

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.722
r_dihedral_angle_4_deg	25.362
r_dihedral_angle_3_deg	11.444
r_dihedral_angle_1_deg	5.569
r_scangle_it	2.719
r_scbond_it	1.82
r_mcangle_it	1.33
r_angle_refined_deg	1.104
r_mcbond_it	0.774
r_rigid_bond_restr	0.739
r_chiral_restr	0.083
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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_sphericity_free
r_sphericity_bonded