Experiment: 1AF6

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		pH 7.

Crystal Properties
Matthews coefficient	Solvent content
	75

Symmetry
Space Group	C 2 2 21

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	MARRESEARCH		1995-05-12	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	2.4	20	99	0.065	5.7	3.8		114378		4	38.6

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)
	2.36	2.46	98.8		0.35	2	3.9

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	FREE R	PDB ENTRY 1MAL	2.4	8	112282		99	0.195	0.214	RANDOM	41.5

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	17.7
p_scangle_it	7.2
p_scbond_it	6.9
p_planar_tor	5.7
p_mcangle_it	4
p_mcbond_it	3.383
p_planar_d	0.023
p_angle_d	0.021
p_bond_d	0.009
p_angle_deg

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	17.7
p_scangle_it	7.2
p_scbond_it	6.9
p_planar_tor	5.7
p_mcangle_it	4
p_mcbond_it	3.383
p_planar_d	0.023
p_angle_d	0.021
p_bond_d	0.009
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_transverse_tor
p_special_tor