Experiment: 1E0X

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		NATIVE STRUCTURE AT 1.2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		PROTEIN WAS CRYSTALLISED WITH 18 % PEG 5000 AS PRECIPITANT, 100MM HEPES PH 7.5 AS BUFFER, 10% ISOPROPANOL, CRYSTAL WERE SOAKED IN PRESENCE OF POWDERED SUBSTRATE FOR 12 HOURS. 15% GLYCEROL WAS ADDED AS CRYOPROTECTANT

Crystal Properties
Matthews coefficient	Solvent content
2.7	44

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	LONG MIRRORS (MSC)	1997-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.65	15	99	0.033	35.6	3.5		66881		2	11.8

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	1.65	1.71	94		0.097	12.9	4.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	NATIVE STRUCTURE AT 1.2	1.65	15	63415	3381	99	0.126	0.162	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	27.8
p_staggered_tor	12.3
p_planar_tor	4.7
p_scangle_it	2.885
p_scbond_it	2.301
p_mcangle_it	1.994
p_mcbond_it	1.448
p_multtor_nbd	0.26
p_singtor_nbd	0.16
p_xyhbond_nbd	0.14

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	27.8
p_staggered_tor	12.3
p_planar_tor	4.7
p_scangle_it	2.885
p_scbond_it	2.301
p_mcangle_it	1.994
p_mcbond_it	1.448
p_multtor_nbd	0.26
p_singtor_nbd	0.16
p_xyhbond_nbd	0.14
p_chiral_restr	0.121
p_planar_d	0.034
p_angle_d	0.028
p_plane_restr	0.026
p_bond_d	0.012
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor