Data quality metrics extracted from 3sqb.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": "d6cc4920bc2e2925ca0f705b4acb4b15",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 79.62,
    "b": 142.18,
    "c": 171.75,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07100],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [60.0,3.200],
    "number_observations_unique": 32913,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.138
      },
      {
        "type": "I/SigI",
        "value": 10.890
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 7.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.300,3.200],
      "number_observations": 19430,
      "number_observations_unique": 2840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.769
        },
        {
          "type": "I/SigI",
          "value": 2.340
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.300],
      "number_observations": 74535,
      "number_observations_unique": 10224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "I/SigI",
          "value": 4.610
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "number_observations": 19635,
      "number_observations_unique": 2740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 7.700
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 60035,
      "number_observations_unique": 8218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "I/SigI",
          "value": 13.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 25943,
      "number_observations_unique": 3662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 17.290
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 20411,
      "number_observations_unique": 2972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 18.630
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 6857,
      "number_observations_unique": 1084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 22.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 6113,
      "number_observations_unique": 1034,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 23.340
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [30.000,20.000],
      "number_observations": 544,
      "number_observations_unique": 107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 22.000
        },
        {
          "type": "Completeness",
          "value": 93.000
        }
      ]
    },
    {
      "resolution_limits": [40.000,30.000],
      "number_observations": 65,
      "number_observations_unique": 23,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 16.290
        },
        {
          "type": "Completeness",
          "value": 65.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,40.000],
      "number_observations": 8,
      "number_observations_unique": 4,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 14.150
        },
        {
          "type": "Completeness",
          "value": 40.000
        }
      ]
    },
    {
      "resolution_limits": [60.0,50.000],
      "number_observations": 7,
      "number_observations_unique": 5,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 10.670
        },
        {
          "type": "Completeness",
          "value": 27.800
        }
      ]
    }
  ]

}
  

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


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