Experiment: 1USM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1DCO	PDB ENTRY 1DCO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	5.3		MICROBATCH METHOD UNDER OIL BY CRYSTALLIZATION ROBOT TERA. 25.6 MG/ML OF PROTEIN SOLUTION WAS MIXED WITH 3.15M SODIUM FORMATE AND 0.1M SODIUM ACETATE BUFFER, PH 4.0. FINAL PH WAS 5.3. CRYOPROTECTANT CONTENT WAS: 25% GLYCEROL, 2.0M SODIUM FORMATE, AND 0.6M SODIUM ACETATE BUFFER, PH 4.0.

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.4

Symmetry
Space Group	I 4 2 2

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	RIGAKU IMAGE PLATE RAXIS-V		2003-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL26B1		SPring-8	BL26B1

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	20	98.7	0.034	41.4	8.7		30991		-0.2	12.1

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	1.2	1.22	99.5		0.146	11.7

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-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1DCO	1.2	18.77	30967	1539	98.7	0.215	0.215	0.228	RANDOM	19.5

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]
-0.86			-0.86		1.71

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	21.3
c_scangle_it	5.03
c_scbond_it	3.65
c_mcangle_it	2.52
c_mcbond_it	1.81
c_angle_deg	1.1
c_improper_angle_d	0.68
c_bond_d	0.005
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	21.3
c_scangle_it	5.03
c_scbond_it	3.65
c_mcangle_it	2.52
c_mcbond_it	1.81
c_angle_deg	1.1
c_improper_angle_d	0.68
c_bond_d	0.005
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot