Data quality metrics extracted from 4q04.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": "6028ccee2210876313132b2bb0e3e61a",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 69.42,
    "b": 69.42,
    "c": 187.36,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.900],
    "number_observations_unique": 33977,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.059
      },
      {
        "type": "I/SigI",
        "value": 20.190
      },
      {
        "type": "Completeness",
        "value": 91.300
      },
      {
        "type": "Redundancy",
        "value": 5.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 4746,
      "number_observations_unique": 2390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 3.180
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 6567,
      "number_observations_unique": 2476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "I/SigI",
          "value": 4.280
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 8343,
      "number_observations_unique": 2411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 6.110
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 11119,
      "number_observations_unique": 2362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 8.440
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.120],
      "number_observations": 14361,
      "number_observations_unique": 2264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 11.120
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.190],
      "number_observations": 15198,
      "number_observations_unique": 2212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 14.220
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.270],
      "number_observations": 14675,
      "number_observations_unique": 2124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "I/SigI",
          "value": 15.610
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.360],
      "number_observations": 14145,
      "number_observations_unique": 2034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 17.830
        },
        {
          "type": "Completeness",
          "value": 93.200
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.450],
      "number_observations": 13606,
      "number_observations_unique": 1952,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 20.040
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.560],
      "number_observations": 12859,
      "number_observations_unique": 1850,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 22.320
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.690],
      "number_observations": 12210,
      "number_observations_unique": 1740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 24.590
        },
        {
          "type": "Completeness",
          "value": 91.300
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.830],
      "number_observations": 11784,
      "number_observations_unique": 1666,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 26.030
        },
        {
          "type": "Completeness",
          "value": 90.800
        }
      ]
    },
    {
      "resolution_limits": [3.210,3.000],
      "number_observations": 10858,
      "number_observations_unique": 1540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 29.950
        },
        {
          "type": "Completeness",
          "value": 90.000
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.210],
      "number_observations": 10168,
      "number_observations_unique": 1448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 34.900
        },
        {
          "type": "Completeness",
          "value": 89.000
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.470],
      "number_observations": 9061,
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 40.590
        },
        {
          "type": "Completeness",
          "value": 88.300
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.800],
      "number_observations": 8154,
      "number_observations_unique": 1178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 44.840
        },
        {
          "type": "Completeness",
          "value": 86.700
        }
      ]
    },
    {
      "resolution_limits": [4.910,4.250],
      "number_observations": 7418,
      "number_observations_unique": 1045,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 47.750
        },
        {
          "type": "Completeness",
          "value": 85.700
        }
      ]
    },
    {
      "resolution_limits": [6.010,4.910],
      "number_observations": 6447,
      "number_observations_unique": 877,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 43.520
        },
        {
          "type": "Completeness",
          "value": 83.800
        }
      ]
    },
    {
      "resolution_limits": [8.500,6.010],
      "number_observations": 5200,
      "number_observations_unique": 694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 41.920
        },
        {
          "type": "Completeness",
          "value": 81.900
        }
      ]
    },
    {
      "resolution_limits": [50,8.500],
      "number_observations": 2760,
      "number_observations_unique": 403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 51.140
        },
        {
          "type": "Completeness",
          "value": 75.900
        }
      ]
    }
  ]

}
  

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


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