Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3rgo.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "128e516429097b8661a5cde7315b4f39",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 36.453,
    "b": 36.453,
    "c": 230.024,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000,0.97980,0.98000,0.95730],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.928],
    "number_observations_unique": 12762,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 12.100
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 12.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.960,1.928],
      "number_observations_unique": 596,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.705
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.960],
      "number_observations_unique": 627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.578
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [2.040,2.000],
      "number_observations_unique": 620,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.040],
      "number_observations_unique": 588,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.369
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.080],
      "number_observations_unique": 627,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.120],
      "number_observations_unique": 628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.100
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.170],
      "number_observations_unique": 601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.400
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.230],
      "number_observations_unique": 636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.200
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.290],
      "number_observations_unique": 624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.100
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.360],
      "number_observations_unique": 628,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.430],
      "number_observations_unique": 606,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.100
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.520],
      "number_observations_unique": 662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.900
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.620],
      "number_observations_unique": 614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.000
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.740],
      "number_observations_unique": 638,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.600
        }
      ]
    },
    {
      "resolution_limits": [3.060,2.880],
      "number_observations_unique": 646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 12.600
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.060],
      "number_observations_unique": 644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.200
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.300],
      "number_observations_unique": 653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 11.900
        }
      ]
    },
    {
      "resolution_limits": [4.160,3.630],
      "number_observations_unique": 659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 11.100
        }
      ]
    },
    {
      "resolution_limits": [5.240,4.160],
      "number_observations_unique": 700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 11.400
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.240],
      "number_observations_unique": 765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 10.800
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.928	5.240	1.960
R(merge)	0.0510	0.0280	0.5780
Completeness [%]	99.9	98.6	100.0
Multiplicity	12.7	10.8	13.2

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.240	0.0280	98.6	10.8
5.240	-	4.160	0.0370	99.9	11.4
4.160	-	3.630	0.0450	99.7	11.1
3.630	-	3.300	0.0550	99.8	11.9
3.300	-	3.060	0.0580	100.0	12.2
3.060	-	2.880	0.0640	99.5	12.6
2.880	-	2.740	0.0720	100.0	12.6
2.740	-	2.620	0.0800	100.0	13.0
2.620	-	2.520	0.0970	100.0	12.9
2.520	-	2.430	0.1130	100.0	13.1
2.430	-	2.360	0.1360	100.0	13.3
2.360	-	2.290	0.1540	100.0	13.1
2.290	-	2.230	0.1940	100.0	13.2
2.230	-	2.170	0.2080	100.0	13.4
2.170	-	2.120	0.2550	100.0	13.1
2.120	-	2.080	0.2970	100.0	13.4
2.080	-	2.040	0.3690	100.0	13.3
2.040	-	2.000	0.4460	100.0	13.3
2.000	-	1.960	0.5780	100.0	13.2
1.960	-	1.928	0.7050	100.0	13.2