Experiment: 2H9E

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	peg 8000, potassium dihydrogen phosphate, acetate ion, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.54

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.945	α = 90
b = 86.41	β = 90
c = 145.892	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	MAR CCD 165 mm		2001-07-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	1.01	APS	14-BM-C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.2	37.17	99.6			32280	32172	1	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.26	99.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.2	74.33	1	32172	30145	1631	99.48	0.233	0.22209	0.21959	0.2187	0.26832	0.2653	RANDOM	45.472

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]
-4.36			-0.95		5.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.976
r_dihedral_angle_3_deg	21.029
r_dihedral_angle_4_deg	18.933
r_dihedral_angle_1_deg	8.69
r_scangle_it	4.95
r_scbond_it	3.403
r_mcangle_it	2.354
r_angle_refined_deg	2.142
r_mcbond_it	1.339
r_nbtor_refined	0.319

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.976
r_dihedral_angle_3_deg	21.029
r_dihedral_angle_4_deg	18.933
r_dihedral_angle_1_deg	8.69
r_scangle_it	4.95
r_scbond_it	3.403
r_mcangle_it	2.354
r_angle_refined_deg	2.142
r_mcbond_it	1.339
r_nbtor_refined	0.319
r_symmetry_vdw_refined	0.266
r_xyhbond_nbd_refined	0.254
r_nbd_refined	0.244
r_symmetry_hbond_refined	0.243
r_chiral_restr	0.216
r_bond_refined_d	0.024
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2637
Nucleic Acid Atoms
Solvent Atoms	258
Heterogen Atoms	43

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345	data collection
AMoRE	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.