Data quality metrics extracted from 3oo7.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": "1e37380fdd6a632dee7b4f42c002647f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 39.469,
    "b": 89.500,
    "c": 101.584,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [34.03,1.960],
    "number_observations_unique": 26593,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.158
      },
      {
        "type": "I/SigI",
        "value": 14.530
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 7.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.010,1.960],
      "number_observations": 13768,
      "number_observations_unique": 1910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.759
        },
        {
          "type": "R(meas)",
          "value": 0.817
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.010],
      "number_observations": 13795,
      "number_observations_unique": 1898,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.629
        },
        {
          "type": "R(meas)",
          "value": 0.677
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.070],
      "number_observations": 13226,
      "number_observations_unique": 1817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.556
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.130],
      "number_observations": 13075,
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "R(meas)",
          "value": 0.486
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.190],
      "number_observations": 12667,
      "number_observations_unique": 1732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.400
        },
        {
          "type": "R(meas)",
          "value": 0.430
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.260],
      "number_observations": 12282,
      "number_observations_unique": 1676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "R(meas)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 8.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.340],
      "number_observations": 11960,
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.341
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.430],
      "number_observations": 11354,
      "number_observations_unique": 1554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.286
        },
        {
          "type": "R(meas)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.530],
      "number_observations": 11148,
      "number_observations_unique": 1525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.257
        },
        {
          "type": "R(meas)",
          "value": 0.276
        },
        {
          "type": "I/SigI",
          "value": 10.8
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.640],
      "number_observations": 10435,
      "number_observations_unique": 1424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "R(meas)",
          "value": 0.219
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.770],
      "number_observations": 9944,
      "number_observations_unique": 1365,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.195
        },
        {
          "type": "I/SigI",
          "value": 14.9
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.920],
      "number_observations": 9480,
      "number_observations_unique": 1304,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 18.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.310,3.100],
      "number_observations": 8994,
      "number_observations_unique": 1246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 22.4
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.310],
      "number_observations": 8254,
      "number_observations_unique": 1147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 27.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.920,3.580],
      "number_observations": 7681,
      "number_observations_unique": 1072,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 31.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.380,3.920],
      "number_observations": 6844,
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 35.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.380],
      "number_observations": 6051,
      "number_observations_unique": 860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 35.5
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.200,5.060],
      "number_observations": 5148,
      "number_observations_unique": 737,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 31.0
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.770,6.200],
      "number_observations": 3996,
      "number_observations_unique": 592,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 34.1
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [34.03,8.770],
      "number_observations": 2160,
      "number_observations_unique": 353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 42.2
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 34.030 34.030 2.070
High resolution limit [Å] 1.960 8.770 2.010
R(merge) 0.1580 0.0300 0.6290
R(meas) - 0.0330 0.6770
Completeness [%] 100.0 97.8 100.0
Multiplicity 7.2 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
34.030-8.770 0.0300 0.0330 97.8
8.770-6.200 0.0420 0.0460 100.0
6.200-5.060 0.0580 0.0630 100.0
5.060-4.380 0.0540 0.0580 100.0
4.380-3.920 0.0570 0.0620 100.0
3.920-3.580 0.0690 0.0740 100.0
3.580-3.310 0.0830 0.0900 100.0
3.310-3.100 0.1100 0.1180 100.0
3.100-2.920 0.1400 0.1500 100.0
2.920-2.770 0.1810 0.1950 99.9
2.770-2.640 0.2030 0.2190 100.0
2.640-2.530 0.2570 0.2760 100.0
2.530-2.430 0.2860 0.3080 100.0
2.430-2.340 0.3170 0.3410 100.0
2.340-2.260 0.3580 0.3850 100.0
2.260-2.190 0.4000 0.4300 100.0
2.190-2.130 0.4520 0.4860 99.9
2.130-2.070 0.5560 0.5980 100.0
2.070-2.010 0.6290 0.6770 100.0
2.010-1.960 0.7590 0.8170 100.0