Experiment: 2Z8S

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2Z8R	PDB ENTRY 2Z8R

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.4	293	55% MPD, 0.1M TRIS, pH8.4, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.81

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 56.617	�� = 90
b = 105.152	�� = 95.22
c = 100.668	�� = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	277	AREA DETECTOR	SIEMENS HI-STAR		2007-01-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	MACSCIENCE

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.5	26.2	93.3	0.059	12.4	1.53		37253			18

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.5	2.59	70		0.233	2.41	1.14

Refinement

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 2Z8R	2.5	26.15	31603	1708	81.91	0.16568	0.16157	0.24169	RANDOM	21.003

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]
-0.01			-0.01		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.5
r_dihedral_angle_4_deg	18.889
r_dihedral_angle_3_deg	16.502
r_dihedral_angle_1_deg	6.71
r_scangle_it	1.434
r_angle_refined_deg	1.259
r_scbond_it	0.893
r_mcangle_it	0.734
r_mcbond_it	0.415
r_nbtor_refined	0.315

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.5
r_dihedral_angle_4_deg	18.889
r_dihedral_angle_3_deg	16.502
r_dihedral_angle_1_deg	6.71
r_scangle_it	1.434
r_angle_refined_deg	1.259
r_scbond_it	0.893
r_mcangle_it	0.734
r_mcbond_it	0.415
r_nbtor_refined	0.315
r_symmetry_hbond_refined	0.256
r_nbd_refined	0.224
r_metal_ion_refined	0.22
r_symmetry_vdw_refined	0.164
r_xyhbond_nbd_refined	0.154
r_chiral_restr	0.077
r_bond_refined_d	0.009
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8952
Nucleic Acid Atoms
Solvent Atoms	335
Heterogen Atoms	70

Software

Software
Software Name	Purpose
REFMAC	refinement
SADIE	data collection
SAINT	data reduction
SAINT	data scaling
MOLREP	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.