2QE7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	8.8	296	1M LiCl, 0.1M Tris-HCl, 20% PEG 6000 , pH 8.8, MICRO-BATCH, temperature 296K

Crystal Properties
Matthews coefficient	Solvent content
3.29	62.63

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	CCD	MARMOSAIC 225 mm CCD	Dynamically bendable mirror	2005-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.979540	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	3.06	50	91.1	0.119	0.119	10.2	3.8		90041	-3	-3	72.595

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.06	3.25	74.9		0.716	0.716	1.8	3.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	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	PDB ENTRY 1BMF	3.06	39.997	-3	-3	90041	83712	2094	94.61	0.2519	0.306	random	77.22

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]
22.643			-7.208		-15.435

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	11.059
f_angle_d	0.662
f_bond_d	0.005
f_bond_d_na
f_bond_d_prot
f_angle_d_na
f_angle_d_prot
f_angle_deg
f_angle_deg_na
f_angle_deg_prot

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	11.059
f_angle_d	0.662
f_bond_d	0.005
f_bond_d_na
f_bond_d_prot
f_angle_d_na
f_angle_d_prot
f_angle_deg
f_angle_deg_na
f_angle_deg_prot
f_dihedral_angle_d_na
f_dihedral_angle_d_prot
f_improper_angle_d
f_improper_angle_d_na
f_improper_angle_d_prot
f_mcbond_it
f_mcangle_it
f_scbond_it
f_scangle_it