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

Data quality metrics extracted from 2nnf.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": "e339a8ffd006d0f6ada73f963e9543e4",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 41.220,
    "b": 122.646,
    "c": 97.289,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.00,2.39],
    "number_observations_unique": 10173,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 17.5
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 4.80
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.43,2.39],
      "number_observations_unique": 498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.532
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.43],
      "number_observations_unique": 484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.544
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.48],
      "number_observations_unique": 504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.461
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.57,2.52],
      "number_observations_unique": 517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.418
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.57],
      "number_observations_unique": 480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.352
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.63],
      "number_observations_unique": 501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.76,2.69],
      "number_observations_unique": 501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.83,2.76],
      "number_observations_unique": 498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.23
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.83],
      "number_observations_unique": 512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.92],
      "number_observations_unique": 495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [3.12,3.01],
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [3.24,3.12],
      "number_observations_unique": 509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.24],
      "number_observations_unique": 494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [3.57,3.39],
      "number_observations_unique": 507,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.57],
      "number_observations_unique": 522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [4.08,3.79],
      "number_observations_unique": 505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [4.48,4.08],
      "number_observations_unique": 517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.8
        }
      ]
    },
    {
      "resolution_limits": [5.12,4.48],
      "number_observations_unique": 528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [6.42,5.12],
      "number_observations_unique": 524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.05
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    },
    {
      "resolution_limits": [20.00,6.42],
      "number_observations_unique": 568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 4.3
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.000	20.000	2.480
High resolution limit [Å]	2.390	6.420	2.430
R(merge)	0.0840	0.0370	0.5440
Completeness [%]	100.0	99.8	99.8
Multiplicity	4.8	4.3	4.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
20.000	-	6.420	0.0370	99.8	4.3
6.420	-	5.120	0.0500	100.0	4.7
5.120	-	4.480	0.0510	100.0	4.7
4.480	-	4.080	0.0590	100.0	4.8
4.080	-	3.790	0.0690	100.0	4.8
3.790	-	3.570	0.0740	100.0	4.8
3.570	-	3.390	0.0770	100.0	4.8
3.390	-	3.240	0.0960	100.0	4.9
3.240	-	3.120	0.1120	100.0	4.8
3.120	-	3.010	0.1370	100.0	4.8
3.010	-	2.920	0.1510	100.0	4.8
2.920	-	2.830	0.1890	100.0	4.8
2.830	-	2.760	0.2300	100.0	4.8
2.760	-	2.690	0.2630	100.0	4.8
2.690	-	2.630	0.3160	100.0	4.8
2.630	-	2.570	0.3520	100.0	4.9
2.570	-	2.520	0.4180	100.0	4.7
2.520	-	2.480	0.4610	100.0	4.8
2.480	-	2.430	0.5440	99.8	4.8
2.430	-	2.390	0.5320	100.0	4.7