Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 5ecr.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": "3f875b3c18d0b9d29f1f2535e2e2c129",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.841,
    "b": 53.851,
    "c": 193.644,
    "alpha": 90.03,
    "beta": 90.04,
    "gamma": 113.41
  },
  "wavelengths": [0.97620,0.97622],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.720],
    "number_observations": 382629,
    "number_observations_unique": 211126,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 1.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.780,1.720],
      "number_observations_unique": 20317,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.780],
      "number_observations_unique": 20422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.850],
      "number_observations_unique": 20322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.216
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.940],
      "number_observations_unique": 20509,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.040],
      "number_observations_unique": 20519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.170],
      "number_observations_unique": 20621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.570,2.330],
      "number_observations_unique": 20683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.570],
      "number_observations_unique": 20580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [3.710,2.940],
      "number_observations_unique": 20751,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.710],
      "number_observations_unique": 20477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.720	3.710	1.780
R(merge)	0.0600	0.0360	0.2920
Completeness [%]	96.6	96.4	95.8
Multiplicity	1.9	1.9	1.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	3.710	0.0360	96.4	1.9
3.710	-	2.940	0.0490	97.7	1.9
2.940	-	2.570	0.0660	97.3	1.9
2.570	-	2.330	0.0840	97.2	1.9
2.330	-	2.170	0.1000	96.9	1.9
2.170	-	2.040	0.1270	96.7	1.9
2.040	-	1.940	0.1600	96.4	1.9
1.940	-	1.850	0.2160	96.1	1.9
1.850	-	1.780	0.2920	95.8	1.9
1.780	-	1.720	0.3900	95.6	1.9