ISDA: 9T6T

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	7.5	293	0.005M Sodium chromate tetrahydrate, 0.005M Sodium molybdate dihydrate, 0.005M Sodium tungstate dihydrate, 0.005M Sodium orthovanadate, 0.1M BES pH 7.5, 0.1M Triethanolamine (TEA) pH 7.5, 15% w/v PEG 3000, 20% v/v 1, 2, 4-Butanetriol, 1% w/v NDSB 256

Unit Cell:

a: 50.503 Å b: 82.073 Å c: 38.476 Å α: 90.000° β: 98.306° γ: 90.000°

Symmetry:

Space Group: P 1 21 1

Crystal Properties:

Matthew's Coefficient: 2.1 Solvent Content: 47.64

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.69	42.68	33722	1641	97.45	0.2496	0.2854	40.37

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (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
1.69	42.7	97.47	0.05328	?	4.82	2.4	?	33727	?	?	29.19

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.69	1.74	?	?	?	0.48	?	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	ESRF BEAMLINE MASSIF-1	0.9677	ESRF	MASSIF-1

Software