8W6X

Neutron structure of [NiFe]-hydrogenase from D. vulgaris Miyazaki F in its oxidized state

Replaces:  7YW6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-10
Detector	RAYONIX MX225HE
Wavelength(s)	0.8000
Spacegroup name	P 21 21 21
Unit cell lengths	66.705, 98.485, 126.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.940 - 2.200
R-factor	0.1909
Rwork	0.189
R-free	0.22020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u9h
RMSD bond length	0.014
RMSD bond angle	1.213
Data reduction software	STARGazer
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.320	1.070
High resolution limit [Å]	1.040	2.200	1.040
Rmerge	0.059	0.394	0.461
Rmeas	0.062	0.473	0.496
Number of reflections	397623	5756	29097
<I/σ(I)>	19.7	2.3	4.1
Completeness [%]	99.9	93.5	99.6
Redundancy	8.5	2.8	7.2
CC(1/2)	1.000	0.570	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	283	30%(v/v) 2-methyl-2,4-pentane-d12-diol, 10 mM glucose-d12, 25 mM Tris-d11-DCl in D2O
1	VAPOR DIFFUSION, SITTING DROP	7	283	30%(v/v) 2-methyl-2,4-pentane-d12-diol, 10 mM glucose-d12, 25 mM Tris-d11-DCl in D2O