Experiment: 1BWI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	193L	PDB ENTRY 193L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	drops under paraffin oil	4.7	291	A SOLUTION CONTAINING 40 MG/ML OF LYSOZYME (SIGMA L-6876, BATCH NUMBER, LOT 65H7025, IE A DIFFERENT SIGMA SAMPLE TO THE EXPERIMENTS DESCRIBED ABOVE) IN 10 MM SODIUM CITRATE BUFFER PH 4.7 WAS MIXED IN AN EPPENDORF TUBE WITH EQUAL VOLUMES OF 12 % SODIUM CHLORIDE (BDH). THE MIXTURE WAS FILTERED THROUGH A 0.22 UM FILTER AND 8 UL DROPS WERE MANUALLY DISPENSED UNDER PARAFFIN OIL USING A GILSON MICRO PIPPETTE. OVER 20 IDENTICAL DROPS WERE SET UP AND, WITHIN A WEEK, SINGLE CRYSTALS TYPICALLY MEASURING 0.5 X 0.4 X 0.3 MM WERE OBTAINED IN MOST OF THE DROPS. CRYSTALLISATION TOOK PLACE AT A TEMPERATURE OF 18 - 20 C., drops under paraffin oil, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.78

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	RIGAKU RAXIS IIC			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)	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	1.7	99	85.5	0.077	0.08	22.6	6.1		12081

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 193L	1.8	20	10979		94.1	0.171	0.171	0.206	RANDOM	22.9

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
x_dihedral_angle_d	22.2
x_angle_deg	1.579
x_improper_angle_d	1.216
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	22.2
x_angle_deg	1.579
x_improper_angle_d	1.216
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
x_mcangle_it
x_scbond_it
x_scangle_it