6NZJ

Structural Analysis of a Nitrogenase Iron Protein from Methanosarcina acetivorans: Implications for CO2 Capture by a Surface-Exposed [Fe4S4] Cluster

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-09-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 65 2 2
Unit cell lengths	96.169, 96.169, 320.244
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.285 - 2.400
R-factor	0.188
Rwork	0.186
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cp2
RMSD bond length	0.005
RMSD bond angle	0.704
Data reduction software	MOSFLM (7.0.062)
Data scaling software	SCALA (7.0.062)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.290	2.530
High resolution limit [Å]	2.400	2.400
Rmeas	0.111	0.781
Number of reflections	40175	35369
<I/σ(I)>	5.4
Completeness [%]	100.0	99.9
Redundancy	11.9	11.2
CC(1/2)	0.999	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8	298	PEG 3350, carbonate, dithionite