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

Data quality metrics extracted from 8gzf.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": "01fe4c708911a658b2939b2cd50ee784",
  "space_group_name": "P 61",
  "unit_cell": {
    "a": 109.807,
    "b": 109.807,
    "c": 120.344,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.50],
    "number_observations": 482311,
    "number_observations_unique": 55801,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.998
      },
      {
        "type": "I/SigI",
        "value": 7.8
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 8.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.54,2.50],
      "number_observations_unique": 2752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.919
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.0
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.54],
      "number_observations_unique": 2728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.822
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.0
        }
      ]
    },
    {
      "resolution_limits": [2.64,2.59],
      "number_observations_unique": 2831,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.702
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.0
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 2783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.589
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.0
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.69],
      "number_observations_unique": 2855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.486
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.9
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.75],
      "number_observations_unique": 2772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.8
        }
      ]
    },
    {
      "resolution_limits": [2.89,2.82],
      "number_observations_unique": 2774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.7
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.89],
      "number_observations_unique": 2827,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.291
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.6
        }
      ]
    },
    {
      "resolution_limits": [3.05,2.96],
      "number_observations_unique": 2729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.0
        }
      ]
    },
    {
      "resolution_limits": [3.15,3.05],
      "number_observations_unique": 2812,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.2
        }
      ]
    },
    {
      "resolution_limits": [3.26,3.15],
      "number_observations_unique": 2808,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.174
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.8
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.26],
      "number_observations_unique": 2806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.2
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.39],
      "number_observations_unique": 2770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.9
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.55],
      "number_observations_unique": 2821,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.1
        }
      ]
    },
    {
      "resolution_limits": [3.97,3.73],
      "number_observations_unique": 2775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 9.0
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.97],
      "number_observations_unique": 2781,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.8
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.27],
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.5
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.70],
      "number_observations_unique": 2817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 8.2
        }
      ]
    },
    {
      "resolution_limits": [6.78,5.38],
      "number_observations_unique": 2810,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 7.9
        }
      ]
    },
    {
      "resolution_limits": [50.00,6.78],
      "number_observations_unique": 2768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 8.4
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	6.780	2.540
R(merge)	0.9980	0.0630	0.8220
Completeness [%]	100.0	99.4	100.0
Multiplicity	8.6	8.4	9.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.780	0.0630	99.4	8.4
6.780	-	5.380	0.0730	100.0	7.9
5.380	-	4.700	0.0740	100.0	8.2
4.700	-	4.270	0.0740	100.0	8.5
4.270	-	3.970	0.0810	100.0	8.8
3.970	-	3.730	0.0930	100.0	9.0
3.730	-	3.550	0.1050	100.0	9.1
3.550	-	3.390	0.1160	100.0	8.9
3.390	-	3.260	0.1380	100.0	8.2
3.260	-	3.150	0.1740	100.0	8.8
3.150	-	3.050	0.1980	100.0	8.2
3.050	-	2.960	0.2480	100.0	8.0
2.960	-	2.890	0.2910	100.0	8.6
2.890	-	2.820	0.3450	100.0	8.7
2.820	-	2.750	0.4000	100.0	8.8
2.750	-	2.690	0.4860	100.0	8.9
2.690	-	2.640	0.5890	100.0	9.0
2.640	-	2.590	0.7020	100.0	9.0
2.590	-	2.540	0.8220	100.0	9.0
2.540	-	2.500	0.9190	100.0	9.0