Experiment: 1XY7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	12.2 MG/ML REDUCTIVELY METHYLATED PROTEIN, 2.03 M AMMONIUM SULFATE, 0.100 M MES/ACETATE, PH 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

Crystal Properties
Matthews coefficient	Solvent content
1.88	34.53

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 55.871	�� = 90
b = 55.871	�� = 90
c = 147.341	�� = 120

Symmetry
Space Group	P 32 2 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	MAR CCD 165 mm	bent cylindrical Si-mirror (Rh coating)	2004-10-24	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.97919, 0.97942, 0.95653	APS	14-ID-B

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	1.8	27.447	98.9	0.037	29.85	13.6		25282

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)
	1.8	1.84	99.6		0.123	10.84	10.9

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.8	49.088	25171	1282	98.629	0.184	0.184	0.1817	0.228	RANDOM	26.655

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]
0.767	0.384		0.767		-1.151

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.755
r_dihedral_angle_3_deg	13.068
r_scangle_it	8.572
r_scbond_it	5.903
r_dihedral_angle_1_deg	5.161
r_mcangle_it	3.527
r_mcbond_it	2.086
r_angle_refined_deg	1.689
r_nbtor_refined	0.313
r_symmetry_vdw_refined	0.245

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.755
r_dihedral_angle_3_deg	13.068
r_scangle_it	8.572
r_scbond_it	5.903
r_dihedral_angle_1_deg	5.161
r_mcangle_it	3.527
r_mcbond_it	2.086
r_angle_refined_deg	1.689
r_nbtor_refined	0.313
r_symmetry_vdw_refined	0.245
r_nbd_refined	0.212
r_symmetry_hbond_refined	0.184
r_xyhbond_nbd_refined	0.177
r_chiral_restr	0.148
r_bond_refined_d	0.019
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1803
Nucleic Acid Atoms
Solvent Atoms	252
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
CNS	phasing
REFMAC	refinement

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.