Experiment: 1T4C

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1P5R	PDB entry 1P5R

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	Mg acetate, PEG 8000, Na cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.57	51.8

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.163	α = 90
b = 100.163	β = 90
c = 196.872	γ = 90

Symmetry
Space Group	P 43 21 2

Diffraction

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		2004-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	1.087	MAX II	I711

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	2.61	25.48	99.1	0.118	15.6	6.4	30208	30208			63.4

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)
1	2.6	2.67	100		0.332	4.6	6.7	4046

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 1P5R	2.61	20	30208	28694	1514	96.63	0.20369	0.20369	0.20001	0.27308	RANDOM	30.374

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]
-2.78			-2.78		5.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.37
r_scangle_it	3.323
r_scbond_it	1.984
r_angle_refined_deg	1.821
r_mcangle_it	1.425
r_angle_other_deg	0.96
r_mcbond_it	0.762
r_nbd_other	0.238
r_nbd_refined	0.221
r_symmetry_vdw_other	0.178

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.37
r_scangle_it	3.323
r_scbond_it	1.984
r_angle_refined_deg	1.821
r_mcangle_it	1.425
r_angle_other_deg	0.96
r_mcbond_it	0.762
r_nbd_other	0.238
r_nbd_refined	0.221
r_symmetry_vdw_other	0.178
r_xyhbond_nbd_refined	0.17
r_symmetry_vdw_refined	0.161
r_chiral_restr	0.104
r_nbtor_other	0.095
r_bond_refined_d	0.021
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6631
Nucleic Acid Atoms
Solvent Atoms	130
Heterogen Atoms	96

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	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.