Data quality metrics extracted from 3s1x.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": "813466546a4961deb3c7f76e1f21bdc5",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 148.579,
    "b": 172.802,
    "c": 100.362,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.916,1.650],
    "number_observations_unique": 152106,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.029
      },
      {
        "type": "I/SigI",
        "value": 26.930
      },
      {
        "type": "Completeness",
        "value": 98.600
      },
      {
        "type": "Redundancy",
        "value": 3.7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.750,1.650],
      "number_observations": 90200,
      "number_observations_unique": 24223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.509
        },
        {
          "type": "I/SigI",
          "value": 2.820
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.750],
      "number_observations": 72226,
      "number_observations_unique": 19399,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "I/SigI",
          "value": 4.660
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.850],
      "number_observations": 58253,
      "number_observations_unique": 15669,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 7.750
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.950],
      "number_observations": 47548,
      "number_observations_unique": 12770,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 12.250
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.050],
      "number_observations": 140035,
      "number_observations_unique": 37713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.450
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.540],
      "number_observations": 63710,
      "number_observations_unique": 17320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 45.320
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.030],
      "number_observations": 32911,
      "number_observations_unique": 8992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.017
        },
        {
          "type": "I/SigI",
          "value": 61.830
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.520],
      "number_observations": 18857,
      "number_observations_unique": 5164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.014
        },
        {
          "type": "I/SigI",
          "value": 75.290
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.010],
      "number_observations": 11586,
      "number_observations_unique": 3164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.013
        },
        {
          "type": "I/SigI",
          "value": 86.470
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.500],
      "number_observations": 25609,
      "number_observations_unique": 7080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.012
        },
        {
          "type": "I/SigI",
          "value": 90.190
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 2035,
      "number_observations_unique": 612,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "I/SigI",
          "value": 93.940
        },
        {
          "type": "Completeness",
          "value": 90.900
        }
      ]
    },
    {
      "resolution_limits": [30.000,20.000],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [19.916,30.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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