Experiment: 1A3H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		pH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.18	44

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	100	IMAGE PLATE	MARRESEARCH	LONG MIRRORS (MSC)	1997-05-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

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	1.57	15	99.8	0.048	0.048	30.4	5.3		222447			14.7

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)
	1.57	1.64	98.4		0.196	0.196	8	4.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MULTIPLE ISOMORPHOUS REPLACEMENT	THROUGHOUT	1.57	15	38663	2074	99.8	0.14	0.17	RANDOM	13.8

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	28.7
p_staggered_tor	12.7
p_scangle_it	5.46
p_planar_tor	4.9
p_scbond_it	3.93
p_mcangle_it	2.33
p_mcbond_it	1.83
p_multtor_nbd	0.225
p_xyhbond_nbd	0.185
p_singtor_nbd	0.174

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	28.7
p_staggered_tor	12.7
p_scangle_it	5.46
p_planar_tor	4.9
p_scbond_it	3.93
p_mcangle_it	2.33
p_mcbond_it	1.83
p_multtor_nbd	0.225
p_xyhbond_nbd	0.185
p_singtor_nbd	0.174
p_chiral_restr	0.11
p_planar_d	0.031
p_angle_d	0.026
p_plane_restr	0.012
p_bond_d	0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor