Experiment: 1ATG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4	291	HANGING DROP VAPOUR DIFFUSION WITH PROTEIN CONCENTRATION IN THE RANGE 10-15 MG/ML IN 10MM TRIS-HCL PH 7.0. 1 OR 2 MICROLITER DROPS OF THE LATTER WERE MIXED WITH AN EQUAL VOLUME OF 11-14% (W/V) PEG 4000 AND 0.4M AMMONIUM SULFATE IN 0.1M ACETATE BUFFER AT PH 4.0, AND THEN EQUILIBRATED AGAINST THIS SOLUTION AT 18 DEG C. CRYOPROTECTED USING THE SAME SOLUTION CONTAINING 25% (V/V) ETHYLENE GLYCOL., vapor diffusion - hanging drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.54	51

Symmetry
Space Group	P 1 21 1

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	1996-09-05	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	1.2	100	99.4	0.094	12.7	3.7		74061

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	1.22	99.1		0.161	6.9	3.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SINGLE ISOMORPHOUS REPLACEMENT WITH ANOMALOUS SCATTERING	THROUGHOUT	1.2	40	74061	3730	99.4	0.1644	0.16	0.183	0.18	RANDOM

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.7
p_staggered_tor	13.8
p_planar_tor	4
p_scangle_it	3.171
p_scbond_it	2.304
p_mcangle_it	1.627
p_mcbond_it	1.164
p_multtor_nbd	0.246
p_plane_restr	0.225
p_singtor_nbd	0.165

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.7
p_staggered_tor	13.8
p_planar_tor	4
p_scangle_it	3.171
p_scbond_it	2.304
p_mcangle_it	1.627
p_mcbond_it	1.164
p_multtor_nbd	0.246
p_plane_restr	0.225
p_singtor_nbd	0.165
p_xyhbond_nbd	0.148
p_chiral_restr	0.08
p_planar_d	0.026
p_angle_d	0.02
p_bond_d	0.007
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1721
Nucleic Acid Atoms
Solvent Atoms	355
Heterogen Atoms	22