Experiment: 1RTX

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	30% PEG MME 5000, 0.2M ammonium sulfate, 0.01 cadmium chloride, 0.1M MES, 0.01M potassium phosphate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.23

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 42.5	α = 90
b = 46	β = 90
c = 61	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	1M RH COATED BENT CYLINDRICAL M	2002-12-03	M	MAD
2	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV	Osmic confocal	2002-01-20	M	SINGLE WAVELENGTH
1,2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL1-5	1.737570, 1.239793, 1.739925	SSRL	BL1-5
2	ROTATING ANODE	RIGAKU RU200

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	1.8	36.76	97.2	0.048			10922	10617

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)
1,2	1.8	1.85	78.8		0.211

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.8	36.76	10922	10617	649	97.2	0.218	0.218	0.218	0.224	RANDOM	33.64

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]
-0.19			-1.45		1.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.774
r_angle_refined_deg	3.956
r_scangle_it	3.582
r_scbond_it	2.312
r_mcangle_it	1.469
r_mcbond_it	0.823
r_nbd_refined	0.242
r_symmetry_vdw_refined	0.213
r_xyhbond_nbd_refined	0.182
r_symmetry_hbond_refined	0.142

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.774
r_angle_refined_deg	3.956
r_scangle_it	3.582
r_scbond_it	2.312
r_mcangle_it	1.469
r_mcbond_it	0.823
r_nbd_refined	0.242
r_symmetry_vdw_refined	0.213
r_xyhbond_nbd_refined	0.182
r_symmetry_hbond_refined	0.142
r_chiral_restr	0.095
r_bond_refined_d	0.012
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	969
Nucleic Acid Atoms
Solvent Atoms	79
Heterogen Atoms	51

Software

Software
Software Name	Purpose
d*TREK	data scaling
d*TREK	data reduction
REFMAC	refinement
SOLVE	phasing
RESOLVE	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.