Experiment: 2AA3

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2A92	PDB Entry 2A92

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG5k MME, Ammonium sulphate, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.37	47.75

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 81.482	α = 90
b = 128.454	β = 90
c = 130.781	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

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 4		2005-04-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.1	1.488	SRS	PX14.1

Data Collection

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	2.05	91.67	98.4	0.099	21.3	8.2	85499	85499		2	27.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.05	2.12	96.9	96.9	0.379	0.379	4.6	7.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB Entry 2A92	2.05	91.67	85499	85445	4276	98.33	0.192	0.192	0.191	0.226	RANDOM	20.838

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]
-0.16			-0.45		0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.455
r_dihedral_angle_3_deg	14.906
r_dihedral_angle_4_deg	14.822
r_dihedral_angle_1_deg	6.528
r_scangle_it	3.333
r_scbond_it	2.4
r_angle_refined_deg	1.783
r_mcangle_it	1.457
r_mcbond_it	0.95
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.455
r_dihedral_angle_3_deg	14.906
r_dihedral_angle_4_deg	14.822
r_dihedral_angle_1_deg	6.528
r_scangle_it	3.333
r_scbond_it	2.4
r_angle_refined_deg	1.783
r_mcangle_it	1.457
r_mcbond_it	0.95
r_nbtor_refined	0.302
r_nbd_refined	0.209
r_symmetry_vdw_refined	0.181
r_xyhbond_nbd_refined	0.138
r_chiral_restr	0.126
r_symmetry_hbond_refined	0.122
r_bond_refined_d	0.022
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9637
Nucleic Acid Atoms
Solvent Atoms	479
Heterogen Atoms	186

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction

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.