Experiment: 1NPY

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	NaCl, NaAcetate, PEG400, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.46

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 90.578	α = 90
b = 66.575	β = 109.56
c = 96.916	γ = 90

Symmetry
Space Group	P 1 21 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	CCD	SBC-2		2002-07-02	M	MAD
2	1	100	CCD	SBC-2		2002-02-13

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97921, 0.97935	APS	19-ID
2	SYNCHROTRON	APS BEAMLINE 19-ID	0.97892	APS	19-ID

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	1.75	50	98.5	0.059	18	4	109795	108148		-3

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)
	1.75	1.81	88		0.36	1.9	2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	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	MAD	THROUGHOUT	1.75	30	102713	5397	98.41	0.1813	0.17934	0.19	0.21908	0.23	RANDOM	16.535

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]
		0.23	0.42		-0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.073
r_scangle_it	5.327
r_scbond_it	3.221
r_mcangle_it	1.877
r_angle_refined_deg	1.662
r_mcbond_it	1.056
r_angle_other_deg	0.884
r_symmetry_vdw_other	0.296
r_nbd_other	0.251
r_symmetry_vdw_refined	0.242

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8363
Nucleic Acid Atoms
Solvent Atoms	1149
Heterogen Atoms	9

Software

Software
Software Name	Purpose
REFMAC	refinement
d*TREK	data reduction
HKL-2000	data reduction
SCALEPACK	data scaling
SOLVE	phasing
ARP/wARP	model building

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.