Data quality metrics extracted from 3s78.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": "13b628d4376a1e1dde44b6ea56c8fe73",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 41.985,
    "b": 40.958,
    "c": 71.637,
    "alpha": 90.00,
    "beta": 104.27,
    "gamma": 90.00
  },
  "wavelengths": [1.10000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.980],
    "number_observations_unique": 16439,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.083
      },
      {
        "type": "I/SigI",
        "value": 10.400
      },
      {
        "type": "Completeness",
        "value": 97.000
      },
      {
        "type": "Redundancy",
        "value": 6.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.010,1.980],
      "number_observations_unique": 712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "Completeness",
          "value": 83.500
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.050,2.010],
      "number_observations_unique": 805,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.375
        },
        {
          "type": "Completeness",
          "value": 96.500
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.050],
      "number_observations_unique": 799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 5.500
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.090],
      "number_observations_unique": 800,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.130],
      "number_observations_unique": 835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.180],
      "number_observations_unique": 785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "Completeness",
          "value": 95.400
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.230],
      "number_observations_unique": 837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.290],
      "number_observations_unique": 803,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.350],
      "number_observations_unique": 829,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.490],
      "number_observations_unique": 847,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.580],
      "number_observations_unique": 816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.690],
      "number_observations_unique": 842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.810],
      "number_observations_unique": 841,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.960],
      "number_observations_unique": 819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.140],
      "number_observations_unique": 826,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.390],
      "number_observations_unique": 857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.730],
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [5.370,4.260],
      "number_observations_unique": 846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.370],
      "number_observations_unique": 893,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    }
  ]

}
  

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


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