5NCH

GriE apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-26
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54183
Spacegroup name	P 1 21 1
Unit cell lengths	44.365, 69.837, 98.378
Unit cell angles	90.00, 90.18, 90.00

Refinement procedure

Resolution	40.490 - 1.819
R-factor	0.1743
Rwork	0.172
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensembled model from: 3EMR 2a1x 2fct 3gjb 2opw
RMSD bond length	0.007
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_2689)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.378	1.850
High resolution limit [Å]	1.819	1.819
Rmerge	0.081	0.711
Rpim	0.050	0.459
Number of reflections	46652	2299
<I/σ(I)>	11.4	2.2
Completeness [%]	86.3	84
Redundancy	3.5	3.4
CC(1/2)	0.997	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	285	20.8 % (w/v) PEG 4000, 0.233 M LiSO4, 0.1 M HEPES/NaOH pH 7.5