2Y98

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2Z36	PDB ENTRY 2Z36

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5	296	8% PEG 4000, 0.2 M AMMONIUM SULFATE, 0.1 M BISTRIS PH 5.5, TEMP 23 C

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.7

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARRESEARCH	MIRRORS	2009-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	1.65	81.01	84.9	0.07	15	6.4		47944		1.5	22.8

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	1.65	1.74	40.6		0.63	1.6	3.3

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 2Z36	1.65	162.02	45438	2432	84.72	0.15075	0.14785	0.20611	RANDOM	20.986

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]
-1.64			2.78		-1.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.591
r_dihedral_angle_4_deg	19.251
r_dihedral_angle_3_deg	14.232
r_scangle_it	7.4
r_dihedral_angle_1_deg	5.602
r_scbond_it	5.288
r_mcangle_it	3.13
r_rigid_bond_restr	2.715
r_angle_refined_deg	2.173
r_mcbond_it	2.094

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.591
r_dihedral_angle_4_deg	19.251
r_dihedral_angle_3_deg	14.232
r_scangle_it	7.4
r_dihedral_angle_1_deg	5.602
r_scbond_it	5.288
r_mcangle_it	3.13
r_rigid_bond_restr	2.715
r_angle_refined_deg	2.173
r_mcbond_it	2.094
r_chiral_restr	0.151
r_bond_refined_d	0.028
r_gen_planes_refined	0.012
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