Data quality metrics extracted from 3s1u.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": "5c3ad32d81022af2c33167f373e1170d",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 148.2,
    "b": 171.4,
    "c": 99.1,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.901,1.900],
    "number_observations_unique": 99730,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.043
      },
      {
        "type": "I/SigI",
        "value": 31.720
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 7.52
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.900],
      "number_observations": 106211,
      "number_observations_unique": 14103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 4.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.000],
      "number_observations": 87520,
      "number_observations_unique": 11595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "I/SigI",
          "value": 8.170
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 72036,
      "number_observations_unique": 9533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 11.980
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.200],
      "number_observations": 60140,
      "number_observations_unique": 7955,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "I/SigI",
          "value": 15.540
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.300],
      "number_observations": 176438,
      "number_observations_unique": 23308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 24.590
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.750],
      "number_observations": 91009,
      "number_observations_unique": 12029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 44.950
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.200],
      "number_observations": 51664,
      "number_observations_unique": 6854,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 63.770
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.650],
      "number_observations": 31362,
      "number_observations_unique": 4194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 77.350
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.550,4.100],
      "number_observations": 20239,
      "number_observations_unique": 2725,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 85.990
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.550],
      "number_observations": 49574,
      "number_observations_unique": 6795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 86.950
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [20.000,10.000],
      "number_observations": 4123,
      "number_observations_unique": 639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.016
        },
        {
          "type": "I/SigI",
          "value": 95.100
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [30.000,20.000],
      "quality_factors": [

      ]
    },
    {
      "resolution_limits": [19.901,30.000],
      "quality_factors": [

      ]
    }
  ]

}
  

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


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