Experiment: 1I2M

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	20-10% PEG 4000, 200 mM potassium fluoride, 25 mM potassium phosphate, 25 mM ammonium sulfate, 2 mM EDTA, 3mM DTE, pH 6.5, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.37

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.334	α = 100.92
b = 71.447	β = 92.05
c = 77.729	γ = 104.47

Symmetry
Space Group	P 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	mirrors	1999-06-26	M	SINGLE WAVELENGTH
2	1	x-ray	100	IMAGE PLATE	MARRESEARCH	mirrors	1999-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9801	ESRF	BM30A
2	SYNCHROTRON	ESRF BEAMLINE ID2	0.9903	ESRF	ID2

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	1.63	19.79	92.3	0.146	6.8	4.1	123475	484600			23.7

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)
	1.63	1.67	56.1		0.316	0.8	1.5

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1A12 (RCC1) and human Ran-GDP-Mg2+ structure (Scheffzek, K. et al. (1995))	1.76	19.79	101671	101433	8466	99.8	0.192	0.223	RANDOM	35.55

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]
-1.55	1.41	0.77	-3.2	-0.23	4.75

RMS Deviations
Key	Refinement Restraint Deviation
x_torsion_deg	25.6
x_scangle_it	7.82
x_mcangle_it	5.02
x_scbond_it	4.76
x_mcbond_it	3.08
x_angle_deg	1.3
x_torsion_impr_deg	0.73
x_bond_d	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8499
Nucleic Acid Atoms
Solvent Atoms	475
Heterogen Atoms	10

Software

Software
Software Name	Purpose
CNS	refinement
XDS	data reduction
XDS	data scaling
AMoRE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.