6CCR

Selenomethionyl derivative of a GID4 fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-17
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	33.167, 39.986, 129.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.000 - 1.600
R-factor	0.1601
Rwork	0.159
R-free	0.18690
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.624
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.000	43.000	1.630
High resolution limit [Å]	1.600	8.770	1.600
Rmerge	0.049	0.024	0.256
Rmeas	0.050	0.025	0.267
Rpim	0.014	0.008	0.073
Total number of observations	315373	1931	14269
Number of reflections	23452		1111
<I/σ(I)>	41.7	81.3	11.1
Completeness [%]	99.9	99.6	98.7
Redundancy	13.4	10.2	12.8
CC(1/2)	1.000	0.999	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	10% 2-propanol, 20% PEG4K and 0.1M Na-HEPES