5YV7

Racemic X-ray Structure of Calcicludine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-21
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	I 41/a
Unit cell lengths	95.991, 95.991, 39.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.995 - 2.395
R-factor	0.2898
Rwork	0.289
R-free	0.30230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bf0
RMSD bond length	0.007
RMSD bond angle	0.757
Data reduction software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.490
High resolution limit [Å]	2.394	2.450
Number of reflections	6918
<I/σ(I)>	10.5
Completeness [%]	99.3
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	sodium citrate tribasic dihydrate, 20% w/v polyethylene glycol 3350